Compound Detail

CHEMBL1672001

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COc1ccc2c(c1O)C(=O)c1c(coc1C)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672001
Phase	Preclinical
Structure Type	MOL
InChI Key	MGLGWQPFXXIQOP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

258.2

MW (Da)

2.08

ALogP

HBA

HBD

76.7

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.8	4.545	16000.0	2
HL-60 CHEMBL383	IC50	4.75	4.75	18000.0	1
HT-29 CHEMBL384	IC50	4.51	4.51	31000.0	1
HFF CHEMBL614071	IC50	4.51	4.51	31000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	16000.0	nM	4.8	Cytotoxicity against human MCF7/Topo cells after 72 hrs by MTT assay	21216607
HL-60	IC50	=	18000.0	nM	4.75	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	21216607
HT-29	IC50	=	31000.0	nM	4.51	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21216607
HFF	IC50	=	31000.0	nM	4.51	Cytotoxicity against human HFF after 72 hrs by MTT assay	21216607
NON-PROTEIN TARGET	IC50	=	51000.0	nM	4.29	Cytotoxicity against human KB-V1/Vbl cells after 72 hrs by MTT assay	21216607

PubMed	DOI	Target Context	# Activities
21216607	10.1016/j.bmc.2010.12.012	NON-PROTEIN TARGET	3
21216607	10.1016/j.bmc.2010.12.012	HL-60	1
21216607	10.1016/j.bmc.2010.12.012	HT-29	1
21216607	10.1016/j.bmc.2010.12.012	HFF	1

Data from ChEMBL 36 via Core Engine