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Compound Detail

CHEMBL5595780

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CCCCCCCn1cc(CN2C(=O)CN(/N=C/c3ccc([N+](=O)[O-])o3)C2=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595780
Phase Preclinical
Structure Type MOL
InChI Key CNRMPGAKHLYFCT-VXLYETTFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
2.55
ALogP
9
HBA
0
HBD
140.0
PSA (Ų)
0.18
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N7O5
MW 417.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.72

Activity Summary

IC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.75 6.585 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 180.0 nM 6.75 Antileishmanial activity against Leishmania donovani amastigotes assessed as par... 37976706
Leishmania donovani IC50 = 380.0 nM 6.42 Antileishmanial activity against Leishmania donovani amastigotes 37976706

Literature References

PubMed DOI Target Context # Activities
37976706 10.1016/j.ejmech.2023.115927 Leishmania donovani 2
37976706 10.1016/j.ejmech.2023.115927 HEK293 1

Data from ChEMBL 36 via Core Engine