Compound Detail

CHEMBL3114585

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CC1(C)CC(Nc2ccc([N+](=O)[O-])cc2)C2=C(O1)C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3114585
Phase	Preclinical
Structure Type	MOL
InChI Key	XCOQGXREIJCFKD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

378.4

MW (Da)

3.91

ALogP

HBA

HBD

98.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H18N2O5
MW	378.38
Aromatic Rings	2
Heavy Atoms	28
NP-Likeness	0.03

Activity Summary

IC50 14 meas. best 5.86

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L929 CHEMBL612267	IC50	5.86	5.86	1370.0	1
V79 CHEMBL614074	IC50	5.79	5.79	1610.0	1
PBMC CHEMBL613107	IC50	5.7	5.7	2010.0	1
HL-60 CHEMBL383	IC50	5.37	5.37	4260.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.3	5.26	4970.0	2
MDA-MB-435 CHEMBL614697	IC50	5.27	5.27	5420.0	1
MX1 CHEMBL613704	IC50	5.26	5.26	5520.0	1
HCT-116 CHEMBL394	IC50	5.25	5.25	5660.0	1
PC-3 CHEMBL390	IC50	5.24	5.24	5790.0	1
SF-295 CHEMBL614908	IC50	5.22	5.22	5950.0	1
DU-145 CHEMBL613508	IC50	5.21	5.21	6130.0	1
OVCAR-8 CHEMBL612555	IC50	5.18	5.18	6660.0	1
MCF7 CHEMBL387	IC50	5.14	5.14	7160.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L929	IC50	=	1370.0	nM	5.86	Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by...	24530030
V79	IC50	=	1610.0	nM	5.79	Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ...	24530030
PBMC	IC50	=	2010.0	nM	5.7	Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a...	24530030
HL-60	IC50	=	4260.0	nM	5.37	Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by...	24530030
NON-PROTEIN TARGET	IC50	=	4970.0	nM	5.3	Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by...	24530030
MDA-MB-435	IC50	=	5420.0	nM	5.27	Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ...	24530030
MX1	IC50	=	5520.0	nM	5.26	Cytotoxicity against human MX1 cells assessed as cell viability after 72 hrs by ...	24530030
HCT-116	IC50	=	5660.0	nM	5.25	Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ...	24530030
PC-3	IC50	=	5790.0	nM	5.24	Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ...	24530030
NON-PROTEIN TARGET	IC50	=	5950.0	nM	5.22	Cytotoxicity against human Hs578T cells assessed as cell viability after 72 hrs ...	24530030
SF-295	IC50	=	5950.0	nM	5.22	Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b...	24530030
DU-145	IC50	=	6130.0	nM	5.21	Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b...	24530030
OVCAR-8	IC50	=	6660.0	nM	5.18	Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ...	24530030
MCF7	IC50	=	7160.0	nM	5.14	Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by...	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