Compound Detail

CHEMBL4062929

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C[C@H](CCC(=O)N[C@@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062929
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEXNABOXYLWWLJ-WGEHOESMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

663.7

MW (Da)

7.23

ALogP

HBA

HBD

99.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.7

Ki 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Autotaxin CHEMBL3691	Ki	8.22	8.22	6.0	1
Autotaxin CHEMBL3691	IC50	7.7	7.7	20.0	1
Autotaxin CHEMBL3826870	IC50	7.7	7.7	20.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Autotaxin	Ki	=	6.0	nM	8.22	Competitive inhibition of human ATX expressed in HEK293 Flp-In cells assessed as...	28165241
Autotaxin	IC50	=	20.0	nM	7.7	Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in...	28165241
Autotaxin	IC50	=	20.0	nM	7.7	Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduct...	35440138

PubMed	DOI	Target Context	# Activities
28165241	10.1021/acs.jmedchem.6b01743	Autotaxin	3
28165241	10.1021/acs.jmedchem.6b01743	Mus musculus	1
35440138	10.1021/acs.jmedchem.2c00368	Autotaxin	1

Data from ChEMBL 36 via Core Engine