Compound Detail

CHEMBL1771732

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COc1cc(C(=O)c2c(N)sc(C#Cc3ccccc3)c2C)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1771732
Phase	Preclinical
Structure Type	MOL
InChI Key	KHMAHBMZGRAKPH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

4.30

ALogP

HBA

HBD

70.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.8	5.8	1600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.68	5.6133	2100.0	3
L1210 CHEMBL386	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	21146985
NON-PROTEIN TARGET	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human Molt4/C8 cells assessed as inhibition o...	21146985
NON-PROTEIN TARGET	IC50	=	2100.0	nM	5.68	Antiproliferative activity against human CEM/0 cells assessed as inhibition of c...	21146985
L1210	IC50	=	3000.0	nM	5.52	Antiproliferative activity against mouse L1210 cells assessed as inhibition of c...	21146985
NON-PROTEIN TARGET	IC50	=	3300.0	nM	5.48	Antiproliferative activity against mouse FM3A/0 cells assessed as inhibition of ...	21146985

PubMed	DOI	Target Context	# Activities
21146985	10.1016/j.bmcl.2010.11.083	NON-PROTEIN TARGET	3
21146985	10.1016/j.bmcl.2010.11.083	L1210	1
21146985	10.1016/j.bmcl.2010.11.083	HeLa	1

Data from ChEMBL 36 via Core Engine