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Compound Detail

CHEMBL4765217

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C=CCN1C(=O)C(CC(=O)c2ccc(F)cc2)S/C1=N\N=C1\CC2CCC1(C)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4765217
Phase Preclinical
Structure Type MOL
InChI Key MFZZRZWHSQQONO-XAFJGJKHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

441.6
MW (Da)
5.09
ALogP
5
HBA
0
HBD
62.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28FN3O2S
MW 441.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.43

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania major
CHEMBL612879
 IC50 4.82 4.82 15260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania major IC50 = 15260.0 nM 4.82 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 Trypanosoma brucei brucei 1
33091607 10.1016/j.bmcl.2020.127616 Trypanosoma brucei gambiense 1
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