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Compound Detail

CHEMBL1320974

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CC(/C=C1\SC(=S)N(CCC(=O)Nc2ccc(O)cc2)C1=O)=C\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1320974
Phase Preclinical
Structure Type MOL
InChI Key QMDJPSHENSGWAP-FQHLDWHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
4.57
ALogP
5
HBA
2
HBD
69.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O3S2
MW 424.55
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.65 4.65 22200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22200.0 nM 4.65 Inhibition of Mycobacterium tuberculosis leucyl-tRNA synthetase assessed as redu... 26822568

Literature References

PubMed DOI Target Context # Activities
26822568 10.1016/j.bmc.2016.01.028 Unchecked 1

Data from ChEMBL 36 via Core Engine