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Compound Detail

CHEMBL4642052

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CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642052
Phase Preclinical
Structure Type MOL
InChI Key BQMMCRXYIIKAOB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
6.51
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClF2N3O2S
MW 473.93
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 8.7 8.355 2.0 2
Autotaxin
CHEMBL3826871
 IC50 7.21 7.21 62.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 2.0 nM 8.7 Inhibition of ATX (unknown origin) using lysoPLD as substrate 37354726
Autotaxin IC50 = 9.7 nM 8.01 Inhibition of ATX in human blood 37354726
Autotaxin IC50 = 62.0 nM 7.21 Inhibition of ATX in mouse plasma 37354726

Literature References

PubMed DOI Target Context # Activities
37354726 10.1016/j.bmc.2023.117374 Autotaxin 3
32479084 10.1021/acs.jmedchem.0c00506 Autotaxin 1

Data from ChEMBL 36 via Core Engine