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Compound Detail

CHEMBL5427479

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O=C(Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)c1cc(Cl)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427479
Phase Preclinical
Structure Type MOL
InChI Key YRJDZTVMROWBPE-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

469.2
MW (Da)
5.94
ALogP
4
HBA
1
HBD
46.9
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12BrCl2N3OS
MW 469.19
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.14

Activity Summary

IC50 2 meas. best 5.75
Ki 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3826871
 IC50 5.75 5.75 1800.0 1
Autotaxin
CHEMBL3691
 Ki 5.2 5.2 6255.0 1
Autotaxin
CHEMBL3691
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 1800.0 nM 5.75 Inhibition of mouse ATX using LPC as substrate preincubated with compound for 15... 36702053
Autotaxin Ki = 6255.0 nM 5.2 Mixed type inhibition of human ATX assessed as inhibition constant using LPC as ... 36702053
Autotaxin IC50 = 6700.0 nM 5.17 Inhibition of human 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 4
36702053 10.1016/j.ejmech.2023.115130 A549 3
36702053 10.1016/j.ejmech.2023.115130 No relevant target 2
36702053 10.1016/j.ejmech.2023.115130 Fibroblast 1

Data from ChEMBL 36 via Core Engine