Compound Detail

CHEMBL596487

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COc1cc(C(=O)c2oc3ccccc3c2C)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL596487
Phase	Preclinical
Structure Type	MOL
InChI Key	PUJIYWUJKVAXMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

4.00

ALogP

HBA

HBD

57.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.05	6.05	890.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.89	5.89	1300.0	1
CCRF-CEM CHEMBL382	IC50	5.7	5.7	2000.0	1
L1210 CHEMBL386	IC50	5.68	5.68	2100.0	1
FM3A CHEMBL614297	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	890.0	nM	6.05	Cytotoxicity against human HeLa cells after 2 days	19736015
NON-PROTEIN TARGET	IC50	=	1300.0	nM	5.89	Cytotoxicity against human Molt4/C8 cells after 2 days	19736015
CCRF-CEM	IC50	=	2000.0	nM	5.7	Cytotoxicity against human CEM cells after 2 days	19736015
L1210	IC50	=	2100.0	nM	5.68	Cytotoxicity against mouse L1210 cells after 2 days	19736015
FM3A	IC50	=	2100.0	nM	5.68	Cytotoxicity against mouse FM3A0 cells after 2 days	19736015

PubMed	DOI	Target Context	# Activities
19736015	10.1016/j.bmc.2009.08.027	L1210	1
19736015	10.1016/j.bmc.2009.08.027	FM3A	1
19736015	10.1016/j.bmc.2009.08.027	NON-PROTEIN TARGET	1
19736015	10.1016/j.bmc.2009.08.027	CCRF-CEM	1
19736015	10.1016/j.bmc.2009.08.027	HeLa	1

Data from ChEMBL 36 via Core Engine