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Compound Detail

CHEMBL4556532

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O=c1[nH]c2c([N+](=O)[O-])cc(C(F)(F)F)cc2cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4556532
Phase Preclinical
Structure Type MOL
InChI Key APZJNPYZZFPAOJ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

337.1
MW (Da)
3.22
ALogP
3
HBA
1
HBD
76.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H4BrF3N2O3
MW 337.05
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.36

Activity Summary

EC50 7 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.7 5.9733 200.0 3
Leishmania donovani
CHEMBL367
 EC50 5.92 5.54 1200.0 3
Leishmania infantum
CHEMBL612848
 EC50 5.41 5.41 3900.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 200.0 nM 6.7 Antitrypanosomal activity against Trypanosoma brucei brucei AnTat 1.9 trypomasti... 32292551
Trypanosoma brucei brucei EC50 = 900.0 nM 6.05 Antitrypanosomal activity against blood stream form of Trypanosoma brucei brucei... 32292551
Leishmania donovani EC50 = 1200.0 nM 5.92 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32292551
Leishmania infantum EC50 = 3900.0 nM 5.41 Antileishmanial activity against Leishmania infantum MHOM/MA/67/ITMAP-263 axenic... 32292551
Leishmania donovani EC50 = 4100.0 nM 5.39 Antileishmanial activity against wild type Leishmania donovani BOB (MHOM/SD/62/1... 32292551
Leishmania donovani EC50 = 4900.0 nM 5.31 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32292551
Trypanosoma brucei brucei EC50 = 6700.0 nM 5.17 Antitrypanosomal activity against bloodstream form of wild type Trypanosoma bruc... 32292551

Literature References

PubMed DOI Target Context # Activities
32292551 10.1021/acsmedchemlett.9b00566 Trypanosoma brucei brucei 4
32292551 10.1021/acsmedchemlett.9b00566 Leishmania donovani 4
32292551 10.1021/acsmedchemlett.9b00566 No relevant target 2
32292551 10.1021/acsmedchemlett.9b00566 HepG2 1
32292551 10.1021/acsmedchemlett.9b00566 Leishmania infantum 1
32292551 10.1021/acsmedchemlett.9b00566 Unchecked 1
32292551 10.1021/acsmedchemlett.9b00566 ADMET 1
32292551 10.1021/acsmedchemlett.9b00566 Albumin 1

Data from ChEMBL 36 via Core Engine