Compound Detail

CHEMBL1927231

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COc1ccc(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)c(OC)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927231
Phase	Preclinical
Structure Type	MOL
InChI Key	PFMNEDMAMSZVIH-AZXRADGESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

737.8

MW (Da)

5.53

ALogP

HBA

HBD

146.3

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.08	5.08	8300.0	1
A-375 CHEMBL613859	IC50	5.03	5.03	9300.0	1
MCF7 CHEMBL387	IC50	4.79	4.79	16200.0	1
ACHN CHEMBL614519	IC50	4.79	4.79	16100.0	1
HT-29 CHEMBL384	IC50	4.77	4.77	16900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	8300.0	nM	5.08	Anticancer activity against human A549 cells after 48 hrs by MTT assay	22136907
A-375	IC50	=	9300.0	nM	5.03	Anticancer activity against human A375 cells after 48 hrs by MTT assay	22136907
MCF7	IC50	=	16200.0	nM	4.79	Anticancer activity against human MCF7 cells after 48 hrs by MTT assay	22136907
ACHN	IC50	=	16100.0	nM	4.79	Anticancer activity against human ACHN cells after 48 hrs by MTT assay	22136907
HT-29	IC50	=	16900.0	nM	4.77	Anticancer activity against human HT-29 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