Compound Detail

CHEMBL1795668

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COc1cc(-c2cc(-c3c[nH]c4cc(F)ccc34)nc(N)c2C#N)cc(Br)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1795668
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGTVBMHQTOYWSP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.3

MW (Da)

5.27

ALogP

HBA

HBD

97.0

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.52	6.52	300.0	1
SMMC-7721 CHEMBL613831	IC50	6.19	6.19	640.0	1
A549 CHEMBL392	IC50	6.02	6.02	960.0	1
NCI-H460 CHEMBL396	IC50	5.84	5.84	1430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	300.0	nM	6.52	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21514012
SMMC-7721	IC50	=	640.0	nM	6.19	Cytotoxicity against human SMMC7721 cells after 72 hrs by MTT assay	21514012
A549	IC50	=	960.0	nM	6.02	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21514012
NCI-H460	IC50	=	1430.0	nM	5.84	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	21514012

PubMed	DOI	Target Context	# Activities
21514012	10.1016/j.ejmech.2011.03.055	A549	1
21514012	10.1016/j.ejmech.2011.03.055	NCI-H460	1
21514012	10.1016/j.ejmech.2011.03.055	HT-29	1
21514012	10.1016/j.ejmech.2011.03.055	SMMC-7721	1

Data from ChEMBL 36 via Core Engine