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Compound Detail

CHEMBL351937

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O=Cc1ccc([N+](=O)[O-])o1

Basic Information

ChEMBL ID CHEMBL351937
Phase Preclinical
Structure Type MOL
InChI Key SXINBFXPADXIEY-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

141.1
MW (Da)
1.00
ALogP
4
HBA
0
HBD
73.3
PSA (Ų)
0.35
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 C5H3NO4
MW 141.08
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness -1.04

Activity Summary

IC50 14 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
IC50 5.57 5.4033 2680.0 3
Leishmania major
CHEMBL612879
IC50 5.25 5.164 5600.0 5
Vero
CHEMBL391
IC50 4.75 4.69 17820.0 2
Leishmania amazonensis
CHEMBL612877
IC50 4.6 4.6 25200.0 1
Leishmania infantum
CHEMBL612848
IC50 4.59 4.59 25680.0 1
THP-1
CHEMBL614245
IC50 4.09 4.09 80920.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 2680.0 nM 5.57 Antileishmanial activity against Leishmania donovani MHOM/IN/95/9515 amastigote ... 37859713
Leishmania donovani IC50 = 2680.0 nM 5.57 Leishmanicidal activity against Leishmania donovani 9515 amastigote infected in ... 36516584
Leishmania major IC50 = 5600.0 nM 5.25 Antileishmanial activity against Leishmania major IR-173 amastigote assessed as ... 37859713
Leishmania major IC50 = 5600.0 nM 5.25 Leishmanicidal activity against Leishmania major IR-173 amastigote infected in h... 36516584
Leishmania major IC50 = 7280.0 nM 5.14 Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... 36516584
Leishmania major IC50 = 7940.0 nM 5.1 Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... 37859713
Leishmania major IC50 = 8350.0 nM 5.08 Antileishmanial activity against Leishmania major IR-173 amastigote infected in ... 36516584
Leishmania donovani IC50 = 8560.0 nM 5.07 Antileishmanial activity against Leishmania donovani 9515 amastigote infected in... 36516584
Vero IC50 = 17820.0 nM 4.75 Cytotoxicity against African green monkey Vero cells assessed as inhibition of c... 37859713
Vero IC50 = 23150.0 nM 4.63 Cytotoxicity against African green monkey Vero cells assessed as inhibition of c... 36516584
Leishmania amazonensis IC50 = 25200.0 nM 4.6 Antileishmanial activity against Leishmania amazonensis MHOM/BR/77/LTB 0016 prom... 34531949
Leishmania infantum IC50 = 25680.0 nM 4.59 Antileishmanial activity against Leishmania infantum MHOM/MA/67/ITMAP-263 promas... 34531949
THP-1 IC50 = 80920.0 nM 4.09 Cytotoxicity against human THP-1 cells assessed as inhibition of cell growth inc... 37859713
THP-1 IC50 = 80920.0 nM 4.09 Cytotoxicity against human THP-1 cells assessed as inhibition of cell growth inc... 36516584

Literature References

Data from ChEMBL 36 via Core Engine