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Compound Detail

CHEMBL4740928

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CC1(COc2ccc(Cl)cc2)CCn2cc([N+](=O)[O-])nc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740928
Phase Preclinical
Structure Type MOL
InChI Key IGPPHPICUXZRDT-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

323.7
MW (Da)
3.06
ALogP
6
HBA
0
HBD
79.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14ClN3O4
MW 323.74
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.32

Activity Summary

IC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 7.3 7.3 50.0 1
Leishmania infantum
CHEMBL612848
 IC50 6.89 6.89 130.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 50.0 nM 7.3 Antileishmanial activity against Leishmania donovani amastigotes infected in mou... 33268145
Leishmania infantum IC50 = 130.0 nM 6.89 Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes ... 33603975
Leishmania infantum IC50 = 130.0 nM 6.89 Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes ... 33268145
Trypanosoma cruzi IC50 = 180.0 nM 6.75 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum... 33268145

Literature References

PubMed DOI Target Context # Activities
33268145 10.1016/j.ejmech.2020.112914 Mycobacterium tuberculosis 2
33603975 10.1021/acsmedchemlett.0c00649 MRC5 1
33603975 10.1021/acsmedchemlett.0c00649 Leishmania infantum 1
33268145 10.1016/j.ejmech.2020.112914 Leishmania donovani 1
33268145 10.1016/j.ejmech.2020.112914 Leishmania infantum 1
33268145 10.1016/j.ejmech.2020.112914 Trypanosoma cruzi 1
33268145 10.1016/j.ejmech.2020.112914 MRC5 1
33268145 10.1016/j.ejmech.2020.112914 ADMET 1

Data from ChEMBL 36 via Core Engine