Compound Detail

CHEMBL1795678

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COc1cc(-c2cc(-c3cn(C)c4ccc(F)cc34)nc(N)c2C#N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1795678
Phase	Preclinical
Structure Type	MOL
InChI Key	HLUUQPMHIROKOB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.5

MW (Da)

4.53

ALogP

HBA

HBD

95.3

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	7.92	7.92	12.0	1
HT-29 CHEMBL384	IC50	5.94	5.94	1140.0	1
A549 CHEMBL392	IC50	5.77	5.77	1690.0	1
SMMC-7721 CHEMBL613831	IC50	5.37	5.37	4320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	12.0	nM	7.92	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	21514012
HT-29	IC50	=	1140.0	nM	5.94	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21514012
A549	IC50	=	1690.0	nM	5.77	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21514012
SMMC-7721	IC50	=	4320.0	nM	5.37	Cytotoxicity against human SMMC7721 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