Compound Detail

CHEMBL4293371

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COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4293371
Phase	Preclinical
Structure Type	MOL
InChI Key	KHRIHMMGXZXSCD-LFYBBSHMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.5

MW (Da)

4.28

ALogP

HBA

HBD

90.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002	IC50	6.44	6.44	360.0	1
DU-145 CHEMBL613508	IC50	5.59	5.59	2550.0	1
MDA-MB-231 CHEMBL400	IC50	5.47	5.47	3420.0	1
U-87 MG CHEMBL614247	IC50	5.24	5.24	5750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inosine-5'-monophosphate dehydrogenase 2	IC50	=	360.0	nM	6.44	Inhibition of human IMPDH2 using IMP as substrate in presence of NAD+ after 30 m...	30223117
DU-145	IC50	=	2550.0	nM	5.59	Cytotoxicity against human DU145 cells assessed as reduction in cell viability a...	30223117
MDA-MB-231	IC50	=	3420.0	nM	5.47	Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil...	30223117
U-87 MG	IC50	=	5750.0	nM	5.24	Cytotoxicity against human U87MG cells assessed as reduction in cell viability a...	30223117

PubMed	DOI	Target Context	# Activities
30223117	10.1016/j.ejmech.2018.09.016	NIH3T3	2
30223117	10.1016/j.ejmech.2018.09.016	Inosine-5'-monophosphate dehydrogenase 2	2
30594677	10.1016/j.ejmech.2018.12.019	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
30223117	10.1016/j.ejmech.2018.09.016	MDA-MB-231	1
30223117	10.1016/j.ejmech.2018.09.016	DU-145	1
30223117	10.1016/j.ejmech.2018.09.016	U-87 MG	1

Data from ChEMBL 36 via Core Engine