Compound Detail

CHEMBL3589994

Enter ChEMBL ID:

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

Cc1cc(C)cc(/C=C\c2ccc(NC(=O)NCCCl)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589994
Phase	Preclinical
Structure Type	MOL
InChI Key	OTXMDWISXWABCB-ARJAWSKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.8

MW (Da)

4.83

ALogP

HBA

HBD

41.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.29	6.29	510.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.16	6.16	700.0	1
M21 CHEMBL614117	IC50	6.15	6.15	710.0	1
MCF7 CHEMBL387	IC50	6.07	6.07	860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	510.0	nM	6.29	Antiproliferative activity against human HT-29 cells assessed as cell growth inh...	26069928
NON-PROTEIN TARGET	IC50	=	700.0	nM	6.16	Antiproliferative activity against human HT1080 cells assessed as cell growth in...	26069928
M21	IC50	=	710.0	nM	6.15	Antiproliferative activity against human M21 cells assessed as cell growth inhib...	26069928
MCF7	IC50	=	860.0	nM	6.07	Antiproliferative activity against human MCF7 cells assessed as cell growth inhi...	26069928

PubMed	DOI	Target Context	# Activities
26069928	10.1016/j.ejmech.2015.05.034	M21	6
26069928	10.1016/j.ejmech.2015.05.034	Tubulin beta	2
26069928	10.1016/j.ejmech.2015.05.034	NON-PROTEIN TARGET	1
26069928	10.1016/j.ejmech.2015.05.034	MCF7	1
26069928	10.1016/j.ejmech.2015.05.034	HT-29	1

Data from ChEMBL 36 via Core Engine