Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4565434

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1[nH]c2c([N+](=O)[O-])cc(Br)cc2cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565434
Phase Preclinical
Structure Type MOL
InChI Key HIMVBHQVLQAFMR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

303.5
MW (Da)
2.85
ALogP
3
HBA
1
HBD
76.0
PSA (Ų)
0.65
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 C9H4BrClN2O3
MW 303.50
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.37

Activity Summary

EC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.92 7.38 12.0 3
Leishmania donovani
CHEMBL367
 EC50 6.52 5.7967 300.0 3
Trypanosoma cruzi
CHEMBL368
 EC50 6.3 6.3 500.0 1
Leishmania infantum
CHEMBL612848
 EC50 5.17 5.17 6700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6667 hr Mus musculus
T1/2 2.9 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei EC50 = 12.0 nM 7.92 Antitrypanosomal activity against Trypanosoma brucei brucei AnTat 1.9 trypomasti... 32292551
Trypanosoma brucei brucei EC50 = 20.0 nM 7.7 Antitrypanosomal activity against blood stream form of Trypanosoma brucei brucei... 32292551
Leishmania donovani EC50 = 300.0 nM 6.52 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32292551
Trypanosoma brucei brucei EC50 = 300.0 nM 6.52 Antitrypanosomal activity against bloodstream form of wild type Trypanosoma bruc... 32292551
Trypanosoma cruzi EC50 = 500.0 nM 6.3 Antitrypanosomal activity against Trypanosoma cruzi CL Brener amastigotes infect... 32292551
Leishmania donovani EC50 = 2900.0 nM 5.54 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32292551
Leishmania donovani EC50 = 4700.0 nM 5.33 Antileishmanial activity against wild type Leishmania donovani BOB (MHOM/SD/62/1... 32292551
Leishmania infantum EC50 = 6700.0 nM 5.17 Antileishmanial activity against Leishmania infantum MHOM/MA/67/ITMAP-263 axenic... 32292551

Literature References

PubMed DOI Target Context # Activities
32292551 10.1021/acsmedchemlett.9b00566 ADMET 9
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 3
32292551 10.1021/acsmedchemlett.9b00566 HepG2 2
32292551 10.1021/acsmedchemlett.9b00566 Leishmania infantum 1
32292551 10.1021/acsmedchemlett.9b00566 Unchecked 1
32292551 10.1021/acsmedchemlett.9b00566 Albumin 1
32292551 10.1021/acsmedchemlett.9b00566 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine