Compound Detail

CHEMBL1771731

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(C(=O)c2cc(C#Cc3ccccc3)sc2N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1771731
Phase	Preclinical
Structure Type	MOL
InChI Key	FJTXNEDWYKQZTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.5

MW (Da)

3.99

ALogP

HBA

HBD

70.8

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.82	5.7133	1500.0	3
HeLa CHEMBL399	IC50	5.8	5.8	1600.0	1
L1210 CHEMBL386	IC50	5.58	5.58	2600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1500.0	nM	5.82	Antiproliferative activity against human Molt4/C8 cells assessed as inhibition o...	21146985
HeLa	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	21146985
NON-PROTEIN TARGET	IC50	=	1900.0	nM	5.72	Antiproliferative activity against human CEM/0 cells assessed as inhibition of c...	21146985
NON-PROTEIN TARGET	IC50	=	2500.0	nM	5.6	Antiproliferative activity against mouse FM3A/0 cells assessed as inhibition of ...	21146985
L1210	IC50	=	2600.0	nM	5.58	Antiproliferative activity against mouse L1210 cells assessed as inhibition of c...	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