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Compound Detail

CHEMBL4466454

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CCCCCCn1c(C)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466454
Phase Preclinical
Structure Type MOL
InChI Key OWTFSGLQJCWBNH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.9
MW (Da)
4.71
ALogP
4
HBA
0
HBD
39.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClN3O
MW 343.86
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.62

Activity Summary

IC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3826871
 IC50 8.0 8.0 9.9 1
Autotaxin
CHEMBL3691
 IC50 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 9.9 nM 8.0 Inhibition of ATX in mouse plasma after 2 hrs by LC-MS/MS analysis 32134652
Autotaxin IC50 = 30.0 nM 7.52 Inhibition of ATX (unknown origin)-mediated cell migration in human MDA-MB-231 c... 32134652

Literature References

PubMed DOI Target Context # Activities
32134652 10.1021/acs.jmedchem.9b01967 Autotaxin 6
32134652 10.1021/acs.jmedchem.9b01967 Mus musculus 1

Data from ChEMBL 36 via Core Engine