Compound Detail

CHEMBL1077308

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1077308
Phase	Preclinical
Structure Type	MOL
InChI Key	INBMKMXELMWKPA-UBJHOKIYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

648.9

MW (Da)

7.54

ALogP

HBA

HBD

124.3

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-15 CHEMBL612263	IC50	4.96	4.96	11020.0	1
A549 CHEMBL392	IC50	4.68	4.68	20680.0	1
SK-MEL-2 CHEMBL614917	IC50	4.51	4.51	31150.0	1
SK-OV-3 CHEMBL614925	IC50	4.39	4.39	41030.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-15	IC50	=	11020.0	nM	4.96	Cytotoxicity against human HCT15 cells by SRB assay	20176479
A549	IC50	=	20680.0	nM	4.68	Cytotoxicity against human A549 cells by SRB assay	20176479
SK-MEL-2	IC50	=	31150.0	nM	4.51	Cytotoxicity against human SK-MEL-2 cells by SRB assay	20176479
SK-OV-3	IC50	=	41030.0	nM	4.39	Cytotoxicity against human SKOV3 cells by SRB assay	20176479

PubMed	DOI	Target Context	# Activities
20176479	10.1016/j.bmcl.2010.01.156	A549	1
20176479	10.1016/j.bmcl.2010.01.156	SK-OV-3	1
20176479	10.1016/j.bmcl.2010.01.156	SK-MEL-2	1
20176479	10.1016/j.bmcl.2010.01.156	HCT-15	1

Data from ChEMBL 36 via Core Engine