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Compound Detail

CHEMBL5402883

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O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)c1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402883
Phase Preclinical
Structure Type MOL
InChI Key RMOCJCMFWGWIHA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
5.79
ALogP
4
HBA
1
HBD
46.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16BrN3OS
MW 450.36
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.86

Activity Summary

IC50 2 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 5.34 5.34 4600.0 1
Autotaxin
CHEMBL3826871
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 4600.0 nM 5.34 Inhibition of human ATX using LPC as substrate preincubated with compound for 15... 36702053
Autotaxin IC50 = 5300.0 nM 5.28 Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15... 36702053

Literature References

PubMed DOI Target Context # Activities
36702053 10.1016/j.ejmech.2023.115130 Autotaxin 2

Data from ChEMBL 36 via Core Engine