Compound Detail

CHEMBL1795671

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COc1cc2c(-c3cc(-c4ccc(F)cc4F)c(C#N)c(N)n3)c[nH]c2c(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1795671
Phase	Preclinical
Structure Type	MOL
InChI Key	VYDCQUKASNCAFB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.4

MW (Da)

4.65

ALogP

HBA

HBD

106.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H460 CHEMBL396	IC50	6.64	6.64	230.0	1
HT-29 CHEMBL384	IC50	6.16	6.16	690.0	1
A549 CHEMBL392	IC50	4.56	4.56	27500.0	1
SMMC-7721 CHEMBL613831	IC50	4.41	4.41	38900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H460	IC50	=	230.0	nM	6.64	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	21514012
HT-29	IC50	=	690.0	nM	6.16	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21514012
A549	IC50	=	27500.0	nM	4.56	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	21514012
SMMC-7721	IC50	=	38900.0	nM	4.41	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