Recent advances of NFATc1 in rheumatoid arthritis-related bone destruction: mechanisms and potential therapeutic targets

Zheng, Hao; Liu, Yuexuan; Deng, Yasi; Li, Yunzhe; Liu, Shiqi; Yang, Yong; Qiu, Yun; Li, Bin; Sheng, Wenbing; Liu, Jinzhi; Peng, Caiyun; Wang, Wei; Yu, Huanghe

doi:10.1186/s10020-024-00788-w

Molecular Medicine

Table 4 Drug likeness analysis of the agents that targets NFATc1

From: Recent advances of NFATc1 in rheumatoid arthritis-related bone destruction: mechanisms and potential therapeutic targets

No.	Compounds	Molecular formula	QED	Lipinski	Molecular weight	Log P	HBA	HBD	References
1	ISO	C₁₆H₁₄O₄	0.53	True	270.28	3.88	4	0	Fan et al. (2023); Li et al. (2023)
2	Niloticin	C₃₀H₄₈O₃	0.38	True	456.71	6.73	3	1	Xu et al. (2022)
3	EGCG	C₂₂H₁₈O₁₁	0.21	False	458.38	2.23	11	8	Xu et al. (2021)
4	EA	C₁₄H₆O₈	0.22	True	302.19	1.31	8	4	Xu et al. (2020)
5	TRAF-STOP	C₁₇H₁₇NO	0.65	True	251.33	4.11	2	1	Huang et al. (2023)
6	Curcumin	C₂₁H₂₀O₆	0.55	True	368.39	3.37	6	2	Ke et al. (2023); von Metzler et al. (2009)
7	TA	C₄₀H₅₄O₆	0.20	False	630.87	8.52	6	1	Liu et al. (2022a)
8	Mogrol	C₃₀H₅₂O₄	0.40	True	476.74	5.47	4	4	Chen et al. (2022b)
9	CUL	C₁₅H₂₂O₂	0.65	True	234.34	3.18	2	1	Wang et al. (2021)
10	l-THP	C₂₁H₂₅NO₄	0.84	True	355.43	3.38	5	0	Zhi et al. (2020)
11	PFD	C₁₂H₁₁NO	0.67	True	185.23	2.15	2	0	Zhang et al. (2023b)
12	Saf	C₁₀H₁₄O	0.52	True	150.22	2.49	1	0	Sheng et al. (2023)
13	SR	C₁₂H₆N₂O₈SSr₂	0.30	True	513.49	− 6.18	10	0	Wu et al. (2023)
14	EPZ015866	C₂₂H₂₈N₄O₂	0.69	True	380.49	2.20	6	3	Ding et al. (2023)
15	Surfactin	C₅₃H₉₃N₇O₁₃	0.05	False	1036.36	5.04	20	9	Kuang et al. (2023)
16	Isopsoralen	C₁₁H₆O₃	0.51	True	186.17	2.54	3	0	Zhan et al. (2023); Zhu et al. (2023)
17	AL	C₂₀H₁₈O₁₁	0.28	False	434.35	0.10	11	7	Zhuang et al. (2023)
18	DIC	C₁₂H₉NO₂	0.60	True	199.21	2.99	3	0	Wong et al. (2022)
19	Elt	C₁₇H₁₀F₆N₆O	0.51	True	428.30	3.26	7	2	Chen et al. (2022a)
20	PTX	C₂₁H₂₂O₇	0.45	True	386.40	3.45	7	0	Sun et al. (2023)
21	Citropten	C₁₁H₁₀O₄	0.70	True	206.20	1.81	4	0	Trang et al. (2023)
22	ORI	C₂₀H₂₈O₆	0.46	True	364.44	0.38	6	4	Jin et al. (2023b)
23	FMN	C₁₆H₁₂O₄	0.78	True	268.27	3.17	4	1	Ni et al. (2023); Yu et al. (2023b)
24	Iss	C₂₀H₂₀O₇	0.66	True	372.37	3.50	7	0	Qin et al. (2023)
25	BML-111	C₈H₁₆O₅	0.47	True	192.21	− 0.96	5	3	Wang et al. (2023b)
26	TSN	C₃₀H₃₈O₁₁	0.35	False	574.62	1.47	11	3	Tan et al. (2023)
27	PD0325901	C₁₆H₁₄F₃IN₂O₄	0.36	True	482.20	2.47	6	4	Jiang et al. (2023)
28	AST	C₂₁H₂₀O₁₁	0.28	False	448.38	− 0.24	11	7	Jia et al. (2019); Xing et al. (2022)
29	GSK 650394	C₂₅H₂₂N₂O₂	0.44	True	382.46	6.25	4	2	Jin et al. (2022)
30	Met	C₄H₁₂ClN₅	0.32	True	165.63	− 0.82	5	5	Chen et al. (2022c)
31	TPB	C₁₆H₁₄F₃N₃O₈S	0.37	True	465.36	− 0.46	11	5	Wang et al. (2022d)
32	Neratinib	C₃₀H₂₉ClN₆O₃	0.22	False	557.05	5.93	9	2	Qiu et al. (2022)
33	DHD	C₃₆H₅₈O₆	0.10	False	586.85	6.99	6	3	He et al. (2022b)
34	EMCL	C₁₅H₂₀O₄	0.41	True	264.32	1.57	4	1	Long et al. (2022)
35	ZOL	C₅H₁₀N₂O₇P₂	0.43	True	272.09	− 1.12	9	5	Huang et al. (2022)
36	βBA	C₃₀H₄₈O₃	0.41	True	456.71	7.09	3	2	Park et al. (2021)
37	BA	C₃₀H₄₈O₃	0.44	True	456.71	7.09	3	2	Jeong et al. (2020a)
38	Artesunate	C₁₉H₂₈O₈	0.58	True	384.43	2.60	8	1	Zeng et al. (2020)
39	Berberine hydrochloride	C₂₀H₁₈ClNO₄	0.60	True	371.82	0.10	5	0	Ye et al. (2017)
40	Methyl gallate	C₈H₈O₅	0.44	True	184.15	0.59	5	3	Baek et al. (2017)
41	AGR	C₂₆H₃₄O₈	0.30	True	474.55	4.79	8	4	Cao et al. (2021)

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