Compound Detail

CHEMBL1795836

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc(-c2cc(-c3cn(C)c4cc(F)ccc34)nc(N)c2C#N)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1795836
Phase	Preclinical
Structure Type	MOL
InChI Key	HAHXTWBTLZOBRA-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 4.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	4.98	4.98	10400.0	1
NCI-H460 CHEMBL396	IC50	4.98	4.98	10410.0	1
HT-29 CHEMBL384	IC50	4.91	4.91	12300.0	1
SMMC-7721 CHEMBL613831	IC50	4.49	4.49	32400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	10400.0	nM	4.98	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21514012
NCI-H460	IC50	=	10410.0	nM	4.98	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	21514012
HT-29	IC50	=	12300.0	nM	4.91	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21514012
SMMC-7721	IC50	=	32400.0	nM	4.49	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