Compound Detail

CHEMBL5087462

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COc1ccc(NC(=O)c2ccccc2Nc2cccc(Cl)c2C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5087462
Phase	Preclinical
Structure Type	MOL
InChI Key	FZEOLZCBYJQGGE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.9

MW (Da)

5.65

ALogP

HBA

HBD

50.4

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 5.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HGC-27 CHEMBL1075463	IC50	5.63	5.63	2320.0	1
RKO CHEMBL614879	IC50	5.43	5.43	3690.0	1
U-87 MG CHEMBL614247	IC50	5.32	5.32	4770.0	1
U-251 CHEMBL615022	IC50	5.27	5.27	5360.0	1
SGC-7901 CHEMBL614909	IC50	5.24	5.24	5750.0	1
HT-29 CHEMBL384	IC50	5.22	5.22	5970.0	1
C6 CHEMBL614657	IC50	5.0	5.0	10110.0	1
CT26.WT CHEMBL4513123	IC50	4.96	4.96	10980.0	1
Cytochrome c oxidase subunit 2 CHEMBL6174	IC50	4.64	4.64	22730.0	1
DNA topoisomerase 1 CHEMBL1781	IC50	4.47	4.47	33640.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	4.47	4.47	33610.0	1

Parameter	Value	Units	Species
AUC	78430.0	ng.hr.mL-1	Rattus norvegicus
AUC	86170.0	ng.hr.mL-1	Rattus norvegicus
Cmax	22815.86	nM	Rattus norvegicus
T1/2	6.7	hr	Rattus norvegicus
Tmax	3.33	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HGC-27	IC50	=	2320.0	nM	5.63	Antiproliferative activity against human HGC-27 cells assessed as reduction in c...	35868003
RKO	IC50	=	3690.0	nM	5.43	Antiproliferative activity against human RKO cells assessed as reduction in cell...	35868003
U-87 MG	IC50	=	4770.0	nM	5.32	Antiproliferative activity against human U-87 MG cells assessed as inhibition of...	34537445
U-251	IC50	=	5360.0	nM	5.27	Antiproliferative activity against human U-251 cells assessed as inhibition of c...	34537445
SGC-7901	IC50	=	5750.0	nM	5.24	Antiproliferative activity against human SGC-7901 cells assessed as reduction in...	35868003
HT-29	IC50	=	5970.0	nM	5.22	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	35868003
C6	IC50	=	10110.0	nM	5.0	Antiproliferative activity against rat C6 cells assessed as inhibition of cell g...	34537445
CT26.WT	IC50	=	10980.0	nM	4.96	Antiproliferative activity against mouse CT26.WT cells assessed as reduction in ...	35868003
Cytochrome c oxidase subunit 2	IC50	=	22730.0	nM	4.64	Inhibition of human COX-2 assessed as by fluorescence based microplate reader as...	35868003
Prostaglandin G/H synthase 2	IC50	=	33610.0	nM	4.47	Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc...	34537445
DNA topoisomerase 1	IC50	=	33640.0	nM	4.47	Inhibition of human topoisomerase I using DNA pBR322 as substrate assessed as DN...	34537445

PubMed	DOI	Target Context	# Activities
34537445	10.1016/j.ejmech.2021.113817	U-87 MG	16
34537445	10.1016/j.ejmech.2021.113817	ADMET	15
34537445	10.1016/j.ejmech.2021.113817	U-251	13
34537445	10.1016/j.ejmech.2021.113817	C6	4
34537445	10.1016/j.ejmech.2021.113817	Prostaglandin G/H synthase 2	3
34537445	10.1016/j.ejmech.2021.113817	Unchecked	3
34537445	10.1016/j.ejmech.2021.113817	DNA topoisomerase 1	2
35868003	10.1021/acs.jmedchem.2c00635	RKO	2
35868003	10.1021/acs.jmedchem.2c00635	DNA topoisomerase 1	2
35868003	10.1021/acs.jmedchem.2c00635	RAW264.7	2
34537445	10.1016/j.ejmech.2021.113817	DNA topoisomerase 2-alpha	1
35868003	10.1021/acs.jmedchem.2c00635	CT26.WT	1
35868003	10.1021/acs.jmedchem.2c00635	HT-29	1
35868003	10.1021/acs.jmedchem.2c00635	HGC-27	1
35868003	10.1021/acs.jmedchem.2c00635	SGC-7901	1
35868003	10.1021/acs.jmedchem.2c00635	Cytochrome c oxidase subunit 2	1

Data from ChEMBL 36 via Core Engine