Compound Detail

CHEMBL4778510

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CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCCC4)cs3)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4778510
Phase	Preclinical
Structure Type	MOL
InChI Key	SLLJGGCSHDXKPT-GIBOGKFOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

554.7

MW (Da)

7.37

ALogP

HBA

HBD

58.3

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Autotaxin CHEMBL3691	IC50	6.9	6.9	126.0	1
MCF7 CHEMBL387	IC50	5.75	5.75	1790.0	1
NCI-H2228 CHEMBL1075536	IC50	5.2	5.2	6310.0	1
A549 CHEMBL392	IC50	5.1	5.1	8010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Autotaxin	IC50	=	126.0	nM	6.9	Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cell...	32535330
MCF7	IC50	=	1790.0	nM	5.75	Antiproliferative activity against human MCF7 cells measured after 72 hrs by MTT...	32535330
NCI-H2228	IC50	=	6310.0	nM	5.2	Antiproliferative activity against human NCI-H2228 cells measured after 72 hrs b...	32535330
A549	IC50	=	8010.0	nM	5.1	Antiproliferative activity against human A549 cells measured after 72 hrs by MTT...	32535330

PubMed	DOI	Target Context	# Activities
32535330	10.1016/j.ejmech.2020.112456	Autotaxin	1
32535330	10.1016/j.ejmech.2020.112456	MCF7	1
32535330	10.1016/j.ejmech.2020.112456	MDA-MB-231	1
32535330	10.1016/j.ejmech.2020.112456	A549	1
32535330	10.1016/j.ejmech.2020.112456	NCI-H2228	1

Data from ChEMBL 36 via Core Engine