Compound Detail

CHEMBL236764

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COC(=O)c1cc(OC)c2[nH]c3ncccc3c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL236764
Phase	Preclinical
Structure Type	MOL
InChI Key	SOCJLMDPRUCRON-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

2.51

ALogP

HBA

HBD

64.2

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.36	5.36	4400.0	1
SW480 CHEMBL612544	IC50	5.33	5.33	4700.0	1
SW48 CHEMBL614055	IC50	5.25	5.25	5600.0	1
HCT-116 CHEMBL394	IC50	5.07	5.07	8600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	4400.0	nM	5.36	Antiproliferative activity against human MCF7 cells after 72 hrs	17548198
SW480	IC50	=	4700.0	nM	5.33	Antiproliferative activity against human SW480 cells after 72 hrs	17548198
SW48	IC50	=	5600.0	nM	5.25	Antiproliferative activity against human SW48 cells after 72 hrs	17548198
HCT-116	IC50	=	8600.0	nM	5.07	Antiproliferative activity against human HCT116 cells after 72 hrs	17548198

PubMed	DOI	Target Context	# Activities
17548198	10.1016/j.bmc.2007.05.033	HCT-116	4
17548198	10.1016/j.bmc.2007.05.033	SW48	4
17548198	10.1016/j.bmc.2007.05.033	SW480	4
17548198	10.1016/j.bmc.2007.05.033	MCF7	1
17548198	10.1016/j.bmc.2007.05.033	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine