Compound Detail

CHEMBL1795838

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COc1cc2c(-c3cc(-c4ccc(F)c(F)c4)c(C#N)c(N)n3)cn(C)c2c(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1795838
Phase	Preclinical
Structure Type	MOL
InChI Key	JQEXHXMALKTTTD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.4

MW (Da)

4.67

ALogP

HBA

HBD

95.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	5.0	5.0	9900.0	1
NCI-H460 CHEMBL396	IC50	4.99	4.99	10210.0	1
HT-29 CHEMBL384	IC50	4.66	4.66	21980.0	1
A549 CHEMBL392	IC50	4.65	4.65	22200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	9900.0	nM	5.0	Cytotoxicity against human SMMC7721 cells after 72 hrs by MTT assay	21514012
NCI-H460	IC50	=	10210.0	nM	4.99	Cytotoxicity against human H460 cells after 72 hrs by MTT assay	21514012
HT-29	IC50	=	21980.0	nM	4.66	Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay	21514012
A549	IC50	=	22200.0	nM	4.65	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	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