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Compound Detail

CHEMBL4777463

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C[C@@H]1CC[C@@H]2[C@@H](C1)c1sc(=O)n(CCC#N)c1SC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777463
Phase Preclinical
Structure Type MOL
InChI Key VNDRADGYPQTACC-IJLUTSLNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

322.5
MW (Da)
4.23
ALogP
5
HBA
0
HBD
45.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H22N2OS2
MW 322.50
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.04

Activity Summary

IC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania major
CHEMBL612879
 IC50 4.83 4.83 14800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania major IC50 = 14800.0 nM 4.83 Antileishmanial activity against Leishmania major FV1 assessed as reduction in p... 33091607

Literature References

PubMed DOI Target Context # Activities
33091607 10.1016/j.bmcl.2020.127616 Leishmania major 1
33091607 10.1016/j.bmcl.2020.127616 BJ 1
33091607 10.1016/j.bmcl.2020.127616 MRC5 1
33091607 10.1016/j.bmcl.2020.127616 ADMET 1

Data from ChEMBL 36 via Core Engine