Compound Detail

CHEMBL1927243

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)/C=C/c3ccc(Cl)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927243
Phase	Preclinical
Structure Type	MOL
InChI Key	LDESPTBMYRZWBO-SPMYTZGXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

578.0

MW (Da)

4.90

ALogP

HBA

HBD

101.5

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	5.24	5.24	5700.0	1
ACHN CHEMBL614519	IC50	5.12	5.12	7540.0	1
A549 CHEMBL392	IC50	5.06	5.06	8800.0	1
HT-29 CHEMBL384	IC50	4.94	4.94	11400.0	1
MCF7 CHEMBL387	IC50	4.86	4.86	13700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	5700.0	nM	5.24	Anticancer activity against human A375 cells after 48 hrs by MTT assay	22136907
ACHN	IC50	=	7540.0	nM	5.12	Anticancer activity against human ACHN cells after 48 hrs by MTT assay	22136907
A549	IC50	=	8800.0	nM	5.06	Anticancer activity against human A549 cells after 48 hrs by MTT assay	22136907
HT-29	IC50	=	11400.0	nM	4.94	Anticancer activity against human HT-29 cells after 48 hrs by MTT assay	22136907
MCF7	IC50	=	13700.0	nM	4.86	Anticancer activity against human MCF7 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