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Compound Detail

CHEMBL3612099

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CC(C)COP(=O)(N/N=C/c1ccccn1)OCC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612099
Phase Preclinical
Structure Type MOL
InChI Key MTCWVFQWZYCLCS-CXUHLZMHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

313.3
MW (Da)
3.46
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H24N3O3P
MW 313.34
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania amazonensis
CHEMBL612877
 IC50 4.01 4.01 98300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania amazonensis IC50 = 98300.0 nM 4.01 Leishmanicidal activity against Leishmania amazonensis MHOM/BR/87/BA125 after 48... 26107111

Literature References

PubMed DOI Target Context # Activities
26107111 10.1016/j.ejmech.2015.06.014 Leishmania braziliensis 2
26107111 10.1016/j.ejmech.2015.06.014 Leishmania amazonensis 2
26107111 10.1016/j.ejmech.2015.06.014 J774 1

Data from ChEMBL 36 via Core Engine