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Compound Detail

CHEMBL541192

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CCCCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+]1(C)CCCCC1.O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL541192
Phase Preclinical
Structure Type MOL
InChI Key SBDZHDHFGIVJGF-UHFFFAOYSA-N
Parent Compound CHEMBL2219612
Active Moiety CHEMBL2219612
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

593.9
MW (Da)
8.38
ALogP
6
HBA
0
HBD
67.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
28
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H66NO6PS
MW 611.91
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 0.13

Activity Summary

EC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 EC50 6.6 6.02 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani EC50 = 250.0 nM 6.6 Antileishmanial activity against intracellular Leishmania donovani MHOM/ET/67/HU... 17908944
Leishmania donovani EC50 = 3610.0 nM 5.44 Antileishmanial activity against Leishmania donovani MHOM/ET/67/HU3 promastigote... 17908944

Literature References

PubMed DOI Target Context # Activities
17908944 10.1128/aac.00465-07 Leishmania donovani 4

Data from ChEMBL 36 via Core Engine