Compound Detail

CHEMBL1927226

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COc1cc(/C=C/C(=O)c2ccc(F)cc2)ccc1OCCCCCC(=O)N[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927226
Phase	Preclinical
Structure Type	MOL
InChI Key	VLHVXLPVKKPSBT-CVXSENBQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

781.8

MW (Da)

7.22

ALogP

HBA

HBD

137.1

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	5.23	5.23	5900.0	1
ACHN CHEMBL614519	IC50	5.03	5.03	9300.0	1
A-375 CHEMBL613859	IC50	4.94	4.94	11400.0	1
HT-29 CHEMBL384	IC50	4.93	4.93	11700.0	1
MCF7 CHEMBL387	IC50	4.8	4.8	15800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	5900.0	nM	5.23	Anticancer activity against human A549 cells after 48 hrs by MTT assay	22136907
ACHN	IC50	=	9300.0	nM	5.03	Anticancer activity against human ACHN cells after 48 hrs by MTT assay	22136907
A-375	IC50	=	11400.0	nM	4.94	Anticancer activity against human A375 cells after 48 hrs by MTT assay	22136907
HT-29	IC50	=	11700.0	nM	4.93	Anticancer activity against human HT-29 cells after 48 hrs by MTT assay	22136907
MCF7	IC50	=	15800.0	nM	4.8	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