Compound Detail

CHEMBL1171979

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COc1cc(C(=O)c2cc3ccccc3s2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1171979
Phase	Preclinical
Structure Type	MOL
InChI Key	IULUUHWXTUMINS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

4.16

ALogP

HBA

HBD

44.8

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
L1210 CHEMBL386	IC50	6.31	6.31	490.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.3	6.3	500.0	1
CCRF-CEM CHEMBL382	IC50	6.29	6.29	510.0	1
FM3A CHEMBL614297	IC50	6.07	6.07	860.0	1
HeLa CHEMBL399	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
L1210	IC50	=	490.0	nM	6.31	Antiproliferative activity against mouse L1210 cells after 2 days by coulter cou...	20579891
NON-PROTEIN TARGET	IC50	=	500.0	nM	6.3	Antiproliferative activity against human Molt4/C8 cells after 2 days by coulter ...	20579891
CCRF-CEM	IC50	=	510.0	nM	6.29	Antiproliferative activity against human CEM cells after 2 days by coulter count...	20579891
FM3A	IC50	=	860.0	nM	6.07	Antiproliferative activity against mouse FM3A cells after 2 days by coulter coun...	20579891
HeLa	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human HeLa cells after 2 days by coulter coun...	20579891

PubMed	DOI	Target Context	# Activities
20579891	10.1016/j.bmc.2010.05.068	L1210	1
20579891	10.1016/j.bmc.2010.05.068	FM3A	1
20579891	10.1016/j.bmc.2010.05.068	NON-PROTEIN TARGET	1
20579891	10.1016/j.bmc.2010.05.068	CCRF-CEM	1
20579891	10.1016/j.bmc.2010.05.068	HeLa	1
26602281	10.1016/j.bmcl.2015.11.010	MES-SA	1
26602281	10.1016/j.bmcl.2015.11.010	NON-PROTEIN TARGET	1
26602281	10.1016/j.bmcl.2015.11.010	Tubulin	1

Data from ChEMBL 36 via Core Engine