Compound Detail

CHEMBL474595

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COc1c(O)ccc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)c1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL474595
Phase	Preclinical
Structure Type	MOL
InChI Key	ZERAGDHGZNCIMG-SOFGYWHQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

4.08

ALogP

HBA

HBD

98.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bel-7402 CHEMBL614279	IC50	5.18	5.18	6600.0	1
A549 CHEMBL392	IC50	4.68	4.68	21100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.49	4.49	32100.0	1
MCF7 CHEMBL387	IC50	4.21	4.21	62300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bel-7402	IC50	=	6600.0	nM	5.18	Cytotoxicity against human Bel7402 cells by MTT assay	18952420
A549	IC50	=	21100.0	nM	4.68	Cytotoxicity against human A549 cells by MTT assay	18952420
NON-PROTEIN TARGET	IC50	=	32100.0	nM	4.49	Cytotoxicity against human BCG823 cells by MTT assay	18952420
MCF7	IC50	=	62300.0	nM	4.21	Cytotoxicity against human MCF7 cells by MTT assay	18952420

PubMed	DOI	Target Context	# Activities
18952420	10.1016/j.bmcl.2008.10.046	Human immunodeficiency virus type 1 integrase	1
18952420	10.1016/j.bmcl.2008.10.046	Bel-7402	1
18952420	10.1016/j.bmcl.2008.10.046	MCF7	1
18952420	10.1016/j.bmcl.2008.10.046	A549	1
18952420	10.1016/j.bmcl.2008.10.046	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine