Compound Detail

CHEMBL458300

Enter ChEMBL ID:

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

CC(C)OP(=O)(NCCCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1)OC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL458300
Phase	Preclinical
Structure Type	MOL
InChI Key	BKSURZZXASMANP-BUHFOSPRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.5

MW (Da)

6.51

ALogP

HBA

HBD

76.7

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.29	5.245	5190.0	2
K562 CHEMBL385	IC50	5.02	5.02	9580.0	1
HeLa CHEMBL399	IC50	5.01	5.01	9750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	5190.0	nM	5.29	Antiproliferative activity against human CNE2 cells after 72 hrs by MTT assay	18952444
NON-PROTEIN TARGET	IC50	=	6360.0	nM	5.2	Antiproliferative activity against human CNE1 cells after 72 hrs by MTT assay	18952444
K562	IC50	=	9580.0	nM	5.02	Antiproliferative activity against human K-562 cells after 72 hrs by MTT assay	18952444
HeLa	IC50	=	9750.0	nM	5.01	Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay	18952444

PubMed	DOI	Target Context	# Activities
18952444	10.1016/j.bmc.2008.10.022	NON-PROTEIN TARGET	4
18952444	10.1016/j.bmc.2008.10.022	CNE-2	2
18952444	10.1016/j.bmc.2008.10.022	HeLa	1
18952444	10.1016/j.bmc.2008.10.022	K562	1
18952444	10.1016/j.bmc.2008.10.022	Molecular identity unknown	1

Data from ChEMBL 36 via Core Engine