Compound Detail

CHEMBL1795676

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COc1cc(-c2cc(-c3cn(C)c4ccccc34)nc(N)c2C#N)cc(Br)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1795676
Phase	Preclinical
Structure Type	MOL
InChI Key	VPEWIFRLIIDIKI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.3

MW (Da)

5.14

ALogP

HBA

HBD

86.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	9.64	9.64	0.2	1
HT-29 CHEMBL384	IC50	9.19	9.19	0.7	1
SMMC-7721 CHEMBL613831	IC50	9.11	9.11	0.8	1
A549 CHEMBL392	IC50	7.66	7.66	22.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	0.23	nM	9.64	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	21514012
HT-29	IC50	=	0.65	nM	9.19	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21514012
SMMC-7721	IC50	=	0.77	nM	9.11	Cytotoxicity against human SMMC7721 cells after 72 hrs by MTT assay	21514012
A549	IC50	=	22.0	nM	7.66	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21514012

PubMed	DOI	Target Context	# Activities
21514012	10.1016/j.ejmech.2011.03.055	A549	2
21514012	10.1016/j.ejmech.2011.03.055	NCI-H460	2
21514012	10.1016/j.ejmech.2011.03.055	HT-29	2
21514012	10.1016/j.ejmech.2011.03.055	SMMC-7721	2

Data from ChEMBL 36 via Core Engine