Compound Detail

CHEMBL1771636

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COc1cc(C(=O)c2cc(CCc3ccsc3)sc2N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1771636
Phase	Preclinical
Structure Type	MOL
InChI Key	PTONJFKZDOMYFD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

4.43

ALogP

HBA

HBD

70.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.72	5.56	1900.0	3
L1210 CHEMBL386	IC50	5.3	5.3	5000.0	1
HeLa CHEMBL399	IC50	5.12	5.12	7600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1900.0	nM	5.72	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	=	5000.0	nM	5.3	Antiproliferative activity against mouse L1210 cells assessed as inhibition of c...	21146985
NON-PROTEIN TARGET	IC50	=	5200.0	nM	5.28	Antiproliferative activity against mouse FM3A/0 cells assessed as inhibition of ...	21146985
HeLa	IC50	=	7600.0	nM	5.12	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	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