Compound Detail

CHEMBL3621994

Enter ChEMBL ID:

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

Cc1ccc(/C=C/C(=O)c2ccc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3621994
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNUCWZNVXLGUSK-SFQUDFHCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.5

MW (Da)

5.66

ALogP

HBA

HBD

72.5

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	7.0	7.0	100.0	1
HCT-116 CHEMBL394	IC50	5.71	5.71	1940.0	1
OVCAR-8 CHEMBL612555	IC50	5.67	5.67	2130.0	1
SF-295 CHEMBL614908	IC50	5.34	5.34	4570.0	1
PBMC CHEMBL613107	IC50	5.1	5.1	7900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	100.0	nM	7.0	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	-
HCT-116	IC50	=	1940.0	nM	5.71	Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay	-
OVCAR-8	IC50	=	2130.0	nM	5.67	Cytotoxicity against human OVCAR8 cells after 72 hrs by MTT assay	-
SF-295	IC50	=	4570.0	nM	5.34	Cytotoxicity against human SF295 cells after 72 hrs by MTT assay	-
PBMC	IC50	=	7900.0	nM	5.1	Cytotoxicity against human PBMC cells after 72 hrs by MTT assay	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C4MD00371C	PBMC	3
-	10.1039/C4MD00371C	HCT-116	2
-	10.1039/C4MD00371C	OVCAR-8	2
-	10.1039/C4MD00371C	HL-60	1
-	10.1039/C4MD00371C	SF-295	1

Data from ChEMBL 36 via Core Engine