drug-like

ABBV-744 是一种 BDII 选择性 BET 溴结构域抑制剂，可抑制 BRD2 3 4。 它可研究炎症性疾病、癌症和艾滋病。

SARS-CoV-2 Mpro-IN-9 (SARS-CoV-2 Mpro IN 9) 是一种高效的 SARS-CoV-2 Mpro 抑制剂，IC50 值为 80 nM。SARS-CoV-2 Mpro-IN-9 具有抗病毒活性，抑制3C样半胱氨酸蛋白酶，可用于研究病毒感染。

Sarpogrelate hydrochloride (MCI-9042) 是一种选择性5-HT2R 拮抗剂，可用于研究与血栓形成有关的血管疾病，对 5-HT2A、5-HT2B 和 5-HT2C 受体的pKi 值分别为 8.52、6.57 和 7.43。

Isorhamnetin (3-methylquercetin) 是从中草药沙棘中提取的一种类黄酮，可通过抑制MEK1和PI3K 来抑制皮肤癌。

N-Isopropylnoratropine 是一种去甲托品衍生物，是生产异丙托溴铵(ipratropium) 的中间体，异丙托溴铵是一种通过抗胆碱能途径产生的阿托品样支气管扩张药。 它用于检查异丙托溴铵的稳定性。

QN523是一种具有类药物性质的新型支架，在12个癌症细胞系中显示出强大的体外细胞毒性。QN523在胰腺癌症异种移植模型中显示出显著的体内疗效。自噬是QN523发挥作用的主要机制。

Nomegestrol acetate 是一种孕酮受体的完全激动剂，是一种高选择性孕激素。

Fenspiride hydrochloride (Decaspiride) 是一种口服活性的非甾体抗炎剂，是 H1-组胺受体的拮抗剂，可用于呼吸系统疾病的研究。

SB269652 is the first drug-like allosteric modulator of the dopamine D2 receptor.

Mc-O-Si(di-iso)-Cl is a cleavable ADC linker, commonly employed in the synthesis of antibody-drug conjugates (ADCs) like Gemcitabine-O-Si(di-iso)-O-Mc [1].

Antiviralagent 59（compound 58）是一种广谱丝状病毒抑制剂，具有选择性和类药物特性。它对埃博拉病毒（EBOV）、苏丹病毒（SUDV）和马尔堡病毒（MARV）这些具有复制能力的病毒展示了低脱靶活性和有效的抑制作用。

TIQ-15 is an effective and selective CXCR4 antagonist. It has good drug-like properties.

Bibrocathol is a well-established antiseptic drug used for the treatment of acute eyelid diseases like blepharitis.

G-749 是一种新型 FLT3 抑制剂，对 FLT3 野生型和突变体有持续的抑制作用，IC50值分别为 0.4 nM 和 0.6 nM。它可用于急性髓系白血病的耐药研究。

KRCA-0008 是高效的、选择性的 ALK Ack1 抑制剂，对ALK 和Ack1的IC50值分别为12nM 和4nM，显示出非hERG 依赖性药物活性。

Belaperidone is an antipsychotic drug. It has a clozapine-like receptor profile and affinities for dopamine D(4) and 5-hydroxytryptamine(2A) receptors. LU111995 prolongs the Q-T interval to a limited degree and is not arrhythmogenic over the physiological

UNC9994 is a β-arrestin-biased dopamine D₂ receptor agonist (β-arrestin EC50 = 50 nM; Emax = 97%) with robust in vivo antipsychotic drug-like activities.

6-Hydroxyflavone (6-HF) 是天然存在的黄酮化合物，具有抗炎作用。它对牛血红蛋白糖基化具有抑制作用。它能激活 AKT、ERK 1 2、JNK 信号通路，有效促进成骨细胞分化。它能抑制 LPS 诱导的 NO 的产生。

SMU127 is an agonist of the toll-like receptor 1 2 (TLR1 2) heterodimer.1It induces NF-κB signaling in cells expressing human TLR2 (EC50= 0.55 μM) but not cells expressing human TLR3, -4, -5, -7, or -8 when used at concentrations ranging from 0.1 to 100 μM. SMU127 induces the production of TNF-α in isolated human peripheral blood mononuclear cells (PBMCs) when used at concentrations ranging from 0.01 to 1 μM.In vivo, SMU127 (0.1 mg animal) reduces tumor volume in a 4T1 murine mammary carcinoma model. 1.Chen, Z., Cen, X., Yang, J., et al.Structure-based discovery of a specific TLR1-TLR2 small molecule agonist from the ZINC drug library databaseChem. Commun. (Camb.)54(81)11411-11414(2018)

Tebanicline is a potent synthetic nicotinic (non-opioid) analgesic drug. It was developed as a less toxic analogue of the potent poison dart frog-derived compound epibatidine. Like epibatidine, tebanicline showed potent analgesic activity against neuropat

17-phenyl trinor PGF2α N-ethyl amide is an F-series prostaglandin analog which has been approved for use as an ocular hypotensive drug, sold under the Allergan trade name Bimatoprost. The N-ethyl amide prostaglandin prodrugs are converted to the active free acid more slowly than the analogous prostaglandin ester prodrugs such as latanoprost. This product is the isopropyl ester of the free acid prostaglandin which corresponds to Bimatoprost. The free acid, 17-phenyl trinor PGF2α, is a potent FP receptor agonist. In human and animal models of glaucoma, FP receptor agonist activity corresponds very closely with intraocular hypotensive activity. The 17-phenyl trinor PGF2α isopropyl ester derivative was examined for IOP-lowering activity during the development of latanoprost. At the dose of 3 μg eye in the monkey, 17-phenyl trinor PGF2α isopropyl ester was the most potent analog tested in reducing IOP, lowering the IOP 1.3 mm Hg below the level achieved by latanoprost. However, this derivative was also significantly more irritating to the eye than latanoprost.

Eltoprazine(DU28853) is a serenic or antiaggressive agent which as an agonist at the 5-HT1A and 5-HT1B receptors and as an antagonist at the 5-HT2C receptor.IC50 value:Target: 5-HT1A 1B agonist; 5-HT2C antagonistin vitro: The binding of [3H]eltoprazine to whole tissue sections was saturable and revealed an apparent dissociation constant (Kd) of 11 nM. Specific [3H]eltoprazine binding was completely displaced by 5-HT; conversely, unlabelled eltoprazine reduced [3H]5-HT binding to the levels of non-specific binding [1]. Eltoprazine evoked membrane changes that were similar to but much weaker than those induced by 5HT. Both the 5HT- and eltoprazine-evoked membrane hyperpolarizations were largely suppressed in the presence of spiperone [2].in vivo: eltoprazine is extremely effective in suppressing dyskinesia in experimental models, although this effect was accompanied by a partial worsening of the therapeutic effect of l-dopa. Interestingly, eltoprazine was found to (synergistically) potentiate the antidyskinetic effect of amantadine. The current data indicated that eltoprazine is highly effective in counteracting dyskinesia in preclinical models [3]. Rats were chronically treated with mianserin (10 mg kg i.p.) or eltoprazine (1 mg kg i.p.) and were tested in the elevated plus-maze test for anxiety. Mianserin and eltoprazine displayed opposite effects in the elevated plus-maze: mianserin induced anxiolytic-like effects, while eltoprazine showed anxiogenic-like ones [4]. [1]. Sijbesma H, et al. Eltoprazine, a drug which reduces aggressive behaviour, binds selectively to 5-HT1 receptor sites in the rat brain: an autoradiographic study. Eur J Pharmacol. 1990 Feb 20;177(1-2):55-66. [2]. Joels M, et al. Eltoprazine suppresses hyperpolarizing responses to serotonin in rat hippocampus. J Pharmacol Exp Ther. 1990 Apr;253(1):284-9. [3]. Bezard E, et al. Study of the antidyskinetic effect of eltoprazine in animal models of levodopa-induced dyskinesia. Mov Disord. 2013 Jul;28(8):1088-96. [4]. Rocha B, et al. Chronic mianserin or eltoprazine treatment in rats: effects on the elevated plus-maze test and on limbic 5-HT2C receptor levels. Eur J Pharmacol. 1994 Sep 1;262(1-2):125-31.

hMAO-B-IN-3 (Compound 15) 是 hMAO-B 的有效抑制剂 (IC50 = 47.4 nM)，它具有良好的类药性和广泛的安全窗口。因此，hMAO-B-IN-3 是先导优化和多靶点定向配体开发的合适候选分子。

Xanthine oxidase-IN-5, a powerful and orally active inhibitor of xanthine oxidase (XO), exhibits an IC50 value of 0.70 μM. It possesses favorable drug-like characteristics, with ligand efficiency (LE) and lipophilic ligand efficiency (LLE) values of 0.33 and 3.41, respectively. Moreover, Xanthine oxidase-IN-5 showcases significant hypouricemic effects in a hyperuricemic rat model [1].