Compound Detail

CHEMBL5194357

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CCc1nc2c(C)cc(-c3ccc(CN4CCC[C@H]4CO)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5194357
Phase	Preclinical
Structure Type	MOL
InChI Key	NCDHTRYRDKAAFI-SANMLTNESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

567.5

MW (Da)

6.88

ALogP

HBA

HBD

79.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Autotaxin CHEMBL3691	IC50	7.39	7.39	41.0	1
RAW264.7 CHEMBL612557	IC50	5.6	5.6	2510.0	1
A549 CHEMBL392	IC50	5.24	5.24	5780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Autotaxin	IC50	=	41.0	nM	7.39	Negative allosteric modulation activity against human ATX using FS-3 as substrat...	35436669
RAW264.7	IC50	=	2510.0	nM	5.6	Cytotoxicity against mouse RAW264.7 cells assessed as inhibition of cell growth ...	35436669
A549	IC50	=	5780.0	nM	5.24	Cytotoxicity against human A549 cells assessed as inhibition of cell growth incu...	35436669

PubMed	DOI	Target Context	# Activities
35436669	10.1016/j.ejmech.2022.114307	Autotaxin	1
35436669	10.1016/j.ejmech.2022.114307	MCF7	1
35436669	10.1016/j.ejmech.2022.114307	MDA-MB-231	1
35436669	10.1016/j.ejmech.2022.114307	A549	1
35436669	10.1016/j.ejmech.2022.114307	NCI-H1581	1
35436669	10.1016/j.ejmech.2022.114307	NCI-H2228	1
35436669	10.1016/j.ejmech.2022.114307	Hep 3B2	1
35436669	10.1016/j.ejmech.2022.114307	RAW264.7	1

Data from ChEMBL 36 via Core Engine