Discovery of potential FGFR3 inhibitors via QSAR, pharmacophore modeling, virtual screening and molecular docking studies against bladder cancer

Ganji, Mahmoud; Bakhshi, Shohreh; Shoari, Alireza; Ahangari Cohan, Reza

doi:10.1186/s12967-023-03955-5

Table 1 Evaluation of pharmacokinetic properties of approved drugs and screened molecules using ADME and ADMETLAB

From: Discovery of potential FGFR3 inhibitors via QSAR, pharmacophore modeling, virtual screening and molecular docking studies against bladder cancer

No	Molecule ID	LogS	Pgp-sub	HIA	CL	T1:2	hERG	H-HT	DILI	Carcinogenicity	Respiratory Toxicity
1	Ponatinib	MdS	No	High	10.452	0.014	0.938	0.903	0.964	0.193	0.965
2	Pemigatinib	S	Yes	High	7.267	0.324	0.782	0.76	0.957	0.139	0.978
3	Infigratinib	MdS	No	High	4.039	0.026	0.935	0.651	0.986	0.078	0.694
4	Nintedanib	Mds	Yes	High	7.349	0.227	0.944	0.831	0.978	0.061	0.988
5	NSC58904	S	No	Low	10.952	0.873	0.003	0.025	0.965	0.333	0.266
6	ZINC00702428	MdS	Yes	High	8.462	0.749	0.54	0.069	0.97	0.145	0.056
7	ZINC08425746	MdS	No	Low	7.171	0.695	0.616	0.54	0.979	0.048	0.055
8	ZINC00622382	MdS	Yes	High	7.097	0.631	0.443	0.072	0.859	0.081	0.034
9	ZINC00872960	PS	Yes	High	8.085	0.59	0.001	0.303	0.855	0.013	0.098
10	ZINC00651156	MdS	No	High	7.65	0.559	0.245	0.424	0.965	0.31	0.103
11	ZINC00625888	MdS	Yes	High	2.234	0.422	0.086	0.138	0.978	0.272	0.138
12	NSC216633	MdS	No	Low	3.426	0.35	0.021	0.285	0.979	0.108	0.168
13	ZINC09045651	MdS	No	High	8.395	0.336	0.455	0.089	0.973	0.356	0.156
14	ZINC08433190	MdS	No	High	3.474	0.303	0.549	0.046	0.829	0.218	0.015
15	ZINC00872940	MdS	No	High	6.644	0.213	0.003	0.365	0.878	0.012	0.087
16	ZINC08829718	MdS	No	High	1.032	0.187	0.019	0.122	0.977	0.08	0.088
17	ZINC00659595	MdS	No	High	5.179	0.174	0.372	0.326	0.947	0.254	0.06
18	ZINC00729391	MdS	No	High	8.005	0.16	0.094	0.147	0.958	0.301	0.021
19	ZINC00729387	MdS	Yes	High	9.598	0.145	0.055	0.151	0.979	0.336	0.02
20	NSC120289	MdS	No	High	5.345	0.138	0.044	0.055	0.899	0.025	0.343
21	ZINC00702764	MdS	No	High	4.29	0.06	0.143	0.073	0.939	0.343	0.055
22	ZINC00669405	MdS	No	Low	5.575	0.054	0.12	0.475	0.952	0.247	0.301
23	ZINC00710252	PS	No	High	4.831	0.04	0.139	0.333	0.969	0.045	0.04
24	ZINC00668789	MdS	No	High	3.409	0.027	0.143	0.404	0.963	0.038	0.098
25	NSC55691	MdS	No	Low	1.765	0.012	0.085	0.154	0.963	0.146	0.023
26	ZINC00692629	MdS	No	High	3.907	0.297	0.163	0.559	0.98	0.071	0.019

S: Soluble (MdS: Moderately Soluble, Poorly Soluble), Pgp-sub: P Glycoprotein-Substrate, HIA: Human intestinal absorption, CL: Clearance, T1:2: Half-life, H-HT: Human Hepatotoxicity, DILI: Drug induced liver injury

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ISSN: 1479-5876

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