Compound Detail

CHEMBL1927229

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COc1cc(C(=O)/C=C/c2ccc(OCC(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)cc2)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927229
Phase	Preclinical
Structure Type	MOL
InChI Key	NRGHRPPIJZMHOU-MDLGYQSVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

767.8

MW (Da)

5.53

ALogP

HBA

HBD

155.5

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.99

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ACHN CHEMBL614519	IC50	4.99	4.99	10180.0	1
HT-29 CHEMBL384	IC50	4.91	4.91	12400.0	1
A549 CHEMBL392	IC50	4.72	4.72	19100.0	1
MCF7 CHEMBL387	IC50	4.62	4.62	24200.0	1
A-375 CHEMBL613859	IC50	4.59	4.59	25800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ACHN	IC50	=	10180.0	nM	4.99	Anticancer activity against human ACHN cells after 48 hrs by MTT assay	22136907
HT-29	IC50	=	12400.0	nM	4.91	Anticancer activity against human HT-29 cells after 48 hrs by MTT assay	22136907
A549	IC50	=	19100.0	nM	4.72	Anticancer activity against human A549 cells after 48 hrs by MTT assay	22136907
MCF7	IC50	=	24200.0	nM	4.62	Anticancer activity against human MCF7 cells after 48 hrs by MTT assay	22136907
A-375	IC50	=	25800.0	nM	4.59	Anticancer activity against human A375 cells after 48 hrs by MTT assay	22136907

PubMed	DOI	Target Context	# Activities
22136907	10.1016/j.ejmech.2011.11.024	A549	1
22136907	10.1016/j.ejmech.2011.11.024	A-375	1
22136907	10.1016/j.ejmech.2011.11.024	MCF7	1
22136907	10.1016/j.ejmech.2011.11.024	HT-29	1
22136907	10.1016/j.ejmech.2011.11.024	ACHN	1

Data from ChEMBL 36 via Core Engine