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Compound Detail

CHEMBL5408703

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CO[C@](C(=O)Nc1c2c(nn1-c1ccc(Br)cc1)CSC2)(c1ccccc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408703
Phase Preclinical
Structure Type MOL
InChI Key YYGCENQZOBNUEI-FQEVSTJZSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

512.4
MW (Da)
5.42
ALogP
5
HBA
1
HBD
56.1
PSA (Ų)
0.50
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17BrF3N3O2S
MW 512.35
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 5.7
Ki 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Autotaxin
CHEMBL3691
 IC50 5.7 5.7 2000.0 1
Autotaxin
CHEMBL3691
 Ki 5.17 5.17 6832.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 2000.0 nM 5.7 Inhibition of human ATX using LPC as substrate preincubated with compound for 15... 36702053
Autotaxin Ki = 6832.0 nM 5.17 Mixed type inhibition of human ATX assessed as inhibition constant using LPC as ... 36702053

Literature References

PubMed DOI Target Context # Activities
36702053 10.1016/j.ejmech.2023.115130 Autotaxin 3
36702053 10.1016/j.ejmech.2023.115130 No relevant target 3
36702053 10.1016/j.ejmech.2023.115130 A549 3
36702053 10.1016/j.ejmech.2023.115130 Fibroblast 1

Data from ChEMBL 36 via Core Engine