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Compound Detail

CHEMBL5279843

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COc1nc(OC)nc(N(CC(=O)[C@@H](N)C(C)C)CC(=O)[C@@H](N)C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5279843
Phase Preclinical
Structure Type MOL
InChI Key XGMYPIXTNQJCKE-KBPBESRZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
-0.20
ALogP
10
HBA
2
HBD
146.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H30N6O4
MW 382.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania aethiopica
CHEMBL612651
 IC50 6.66 6.255 220.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania aethiopica IC50 = 220.0 nM 6.66 Antileishmanial activity against Leishmania aethiopica axenic amastigotes assess... 30099256
Leishmania aethiopica IC50 = 1400.0 nM 5.85 Antileishmanial activity against Leishmania aethiopica promastigotes assessed as... 30099256

Literature References

PubMed DOI Target Context # Activities
30099256 10.1016/j.ejmech.2018.08.012 Leishmania aethiopica 2

Data from ChEMBL 36 via Core Engine