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Compound Detail

CHEMBL5583644

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O=C(O)c1cc2c(s1)-c1cc(Cl)ccc1SC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5583644
Phase Preclinical
Structure Type MOL
InChI Key GLXMQNPOXWONQU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

282.8
MW (Da)
4.37
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7ClO2S2
MW 282.77
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.35

Activity Summary

IC50 1 meas. best 4.23
Ki 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.82 4.82 15000.0 1
Unchecked
CHEMBL612545
 IC50 4.23 4.23 59000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 15000.0 nM 4.82 Displacement of BODIPY TMR-X-labeled P11 peptide from recombinant N-terminal dec... 38340640
Unchecked IC50 = 59000.0 nM 4.23 Displacement of BODIPY TMR-X-labeled P11 peptide from recombinant N-terminal dec... 38340640

Literature References

PubMed DOI Target Context # Activities
38340640 10.1016/j.bmc.2024.117614 Unchecked 2

Data from ChEMBL 36 via Core Engine