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Compound Detail

CHEMBL5432685

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CCCCc1cn(CCCCCN2C(=O)CN(/N=C/c3ccc([N+](=O)[O-])o3)C2=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432685
Phase Preclinical
Structure Type MOL
InChI Key RCIIQVXVIBKJQY-UDWIEESQSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

431.4
MW (Da)
2.59
ALogP
9
HBA
0
HBD
140.0
PSA (Ų)
0.17
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N7O5
MW 431.45
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.68

Activity Summary

IC50 4 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania major
CHEMBL612879
 IC50 6.36 5.805 440.0 2
Leishmania donovani
CHEMBL367
 IC50 5.78 5.78 1680.0 1
Vero
CHEMBL391
 IC50 4.5 4.5 31610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania major IC50 = 440.0 nM 6.36 Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... 36516584
Leishmania donovani IC50 = 1680.0 nM 5.78 Leishmanicidal activity against Leishmania donovani 9515 amastigote infected in ... 36516584
Leishmania major IC50 = 5690.0 nM 5.25 Leishmanicidal activity against Leishmania major IR-173 amastigote infected in h... 36516584
Vero IC50 = 31610.0 nM 4.5 Cytotoxicity against African green monkey Vero cells assessed as inhibition of c... 36516584

Literature References

PubMed DOI Target Context # Activities
36516584 10.1016/j.ejmech.2022.115012 Leishmania donovani 3
36516584 10.1016/j.ejmech.2022.115012 Leishmania major 3
36516584 10.1016/j.ejmech.2022.115012 ADMET 3
36516584 10.1016/j.ejmech.2022.115012 HEK293 1
36516584 10.1016/j.ejmech.2022.115012 Vero 1
36516584 10.1016/j.ejmech.2022.115012 THP-1 1
36516584 10.1016/j.ejmech.2022.115012 Unchecked 1

Data from ChEMBL 36 via Core Engine