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Compound Detail

CHEMBL2375551

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CC(C)(O)c1cn(C2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375551
Phase Preclinical
Structure Type MOL
InChI Key SGWUANMWNCXRIP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
2.19
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4
MW 353.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.30

Activity Summary

IC50 4 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 5.88 5.845 1320.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 5.14 4.995 7310.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 1320.0 nM 5.88 Antileishmanial activity against antimony-resistant Leishmania infantum MCAN/BR/... 23535320
Leishmania infantum IC50 = 1550.0 nM 5.81 Antileishmanial activity against antimony-sensitive Leishmania infantum MCAN/BR/... 23535320
Leishmania amazonensis IC50 = 7310.0 nM 5.14 Antileishmanial activity against antimony-resistant Leishmania amazonensis MHOM/... 23535320
Leishmania amazonensis IC50 = 14240.0 nM 4.85 Antileishmanial activity against antimony-sensitive Leishmania amazonensis MHOM/... 23535320

Literature References

PubMed DOI Target Context # Activities
23535320 10.1016/j.ejmech.2013.02.038 Unchecked 4
23535320 10.1016/j.ejmech.2013.02.038 Leishmania amazonensis 2
23535320 10.1016/j.ejmech.2013.02.038 Leishmania infantum 2
23535320 10.1016/j.ejmech.2013.02.038 ADMET 1

Data from ChEMBL 36 via Core Engine