Compound Detail

CHEMBL1927249

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O=C(O)/C=C/c1ccc(C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1927249
Phase	Preclinical
Structure Type	MOL
InChI Key	ANRMAUMHJREENI-ZZXKWVIFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

216.2

MW (Da)

2.80

ALogP

HBA

HBD

37.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.25	4.25	56000.0	1
HT-29 CHEMBL384	IC50	4.12	4.12	75000.0	1
A-375 CHEMBL613859	IC50	4.04	4.04	91000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	56000.0	nM	4.25	Anticancer activity against human A549 cells after 48 hrs by MTT assay	22136907
HT-29	IC50	=	75000.0	nM	4.12	Anticancer activity against human HT-29 cells after 48 hrs by MTT assay	22136907
A-375	IC50	=	91000.0	nM	4.04	Anticancer activity against human A375 cells after 48 hrs by MTT assay	22136907

PubMed	DOI	Target Context	# Activities
34225166	10.1016/j.bmc.2021.116299	Unchecked	5
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
25490700	10.1021/jm501330g	Hepatitis C virus	1
25490700	10.1021/jm501330g	ADMET	1

Data from ChEMBL 36 via Core Engine