Compound Detail

CHEMBL3114583

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O=C1C=C(n2cc(CNC3=C(Cl)C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3114583
Phase	Preclinical
Structure Type	MOL
InChI Key	RPUUVFLDXVKCTF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

444.8

MW (Da)

2.82

ALogP

HBA

HBD

111.0

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H13ClN4O4
MW	444.83
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-0.46

Activity Summary

IC50 14 meas. best 5.48

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-435 CHEMBL614697	IC50	5.48	5.48	3330.0	1
HL-60 CHEMBL383	IC50	5.47	5.47	3420.0	1
MX1 CHEMBL613704	IC50	5.4	5.4	4020.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.33	5.24	4680.0	2
DU-145 CHEMBL613508	IC50	5.31	5.31	4920.0	1
PC-3 CHEMBL390	IC50	5.27	5.27	5420.0	1
SF-295 CHEMBL614908	IC50	5.26	5.26	5550.0	1
OVCAR-8 CHEMBL612555	IC50	5.22	5.22	6020.0	1
HCT-116 CHEMBL394	IC50	5.18	5.18	6650.0	1
L929 CHEMBL612267	IC50	5.17	5.17	6830.0	1
V79 CHEMBL614074	IC50	5.15	5.15	7100.0	1
MCF7 CHEMBL387	IC50	5.11	5.11	7760.0	1
PBMC CHEMBL613107	IC50	4.99	4.99	10160.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-435	IC50	=	3330.0	nM	5.48	Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ...	24530030
HL-60	IC50	=	3420.0	nM	5.47	Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by...	24530030
MX1	IC50	=	4020.0	nM	5.4	Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ...	24530030
NON-PROTEIN TARGET	IC50	=	4680.0	nM	5.33	Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ...	24530030
DU-145	IC50	=	4920.0	nM	5.31	Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b...	24530030
PC-3	IC50	=	5420.0	nM	5.27	Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ...	24530030
SF-295	IC50	=	5550.0	nM	5.26	Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b...	24530030
OVCAR-8	IC50	=	6020.0	nM	5.22	Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ...	24530030
HCT-116	IC50	=	6650.0	nM	5.18	Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ...	24530030
L929	IC50	=	6830.0	nM	5.17	Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by...	24530030
V79	IC50	=	7100.0	nM	5.15	Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ...	24530030
NON-PROTEIN TARGET	IC50	=	7080.0	nM	5.15	Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by...	24530030
MCF7	IC50	=	7760.0	nM	5.11	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	24530030
PBMC	IC50	=	10160.0	nM	4.99	Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a...	24530030

Literature References

PubMed	DOI	Target Context	# Activities
24530030	10.1016/j.bmc.2014.01.033	NON-PROTEIN TARGET	2
24530030	10.1016/j.bmc.2014.01.033	V79	1
24530030	10.1016/j.bmc.2014.01.033	L929	1
24530030	10.1016/j.bmc.2014.01.033	PBMC	1
24530030	10.1016/j.bmc.2014.01.033	MX1	1
24530030	10.1016/j.bmc.2014.01.033	MCF7	1
24530030	10.1016/j.bmc.2014.01.033	DU-145	1
24530030	10.1016/j.bmc.2014.01.033	PC-3	1
24530030	10.1016/j.bmc.2014.01.033	HCT-116	1
24530030	10.1016/j.bmc.2014.01.033	SF-295	1
24530030	10.1016/j.bmc.2014.01.033	MDA-MB-435	1
24530030	10.1016/j.bmc.2014.01.033	OVCAR-8	1
24530030	10.1016/j.bmc.2014.01.033	HL-60	1

Data from ChEMBL 36 via Core Engine