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Compound Detail

CHEMBL4559873

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O=C(O)c1ccc(-c2cc3cc(Br)cc([N+](=O)[O-])c3[nH]c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4559873
Phase Preclinical
Structure Type MOL
InChI Key PMEMCEAEAHJWFS-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

389.2
MW (Da)
3.56
ALogP
4
HBA
2
HBD
113.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9BrN2O5
MW 389.16
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.77

Activity Summary

EC50 7 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 EC50 7.0 6.3667 100.0 3
Leishmania donovani
CHEMBL367
 EC50 5.89 5.7567 1300.0 3
Leishmania infantum
CHEMBL612848
 EC50 5.1 5.1 8000.0 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 = 100.0 nM 7.0 Antitrypanosomal activity against blood stream form of Trypanosoma brucei brucei... 32292551
Trypanosoma brucei brucei EC50 = 200.0 nM 6.7 Antitrypanosomal activity against Trypanosoma brucei brucei AnTat 1.9 trypomasti... 32292551
Leishmania donovani EC50 = 1300.0 nM 5.89 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32292551
Leishmania donovani EC50 = 2000.0 nM 5.7 Antileishmanial activity against wild type Leishmania donovani BOB (MHOM/SD/62/1... 32292551
Leishmania donovani EC50 = 2100.0 nM 5.68 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32292551
Trypanosoma brucei brucei EC50 = 4000.0 nM 5.4 Antitrypanosomal activity against bloodstream form of wild type Trypanosoma bruc... 32292551
Leishmania infantum EC50 = 8000.0 nM 5.1 Antileishmanial activity against Leishmania infantum MHOM/MA/67/ITMAP-263 axenic... 32292551

Literature References

PubMed DOI Target Context # Activities
32292551 10.1021/acsmedchemlett.9b00566 Trypanosoma brucei brucei 4
32292551 10.1021/acsmedchemlett.9b00566 Leishmania donovani 3
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