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Compound Detail

CHEMBL4170207

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O=c1[nH]c2c([N+](=O)[O-])cccc2cc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170207
Phase Preclinical
Structure Type MOL
InChI Key XYBVOPVESCDIFV-UHFFFAOYSA-N
3
Targets
13
Activities
2
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

269.1
MW (Da)
2.20
ALogP
3
HBA
1
HBD
76.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H5BrN2O3
MW 269.05
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 6.33
EC50 5 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 EC50 6.33 5.6333 470.0 3
Leishmania donovani
CHEMBL367
 IC50 6.33 5.4125 470.0 4
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.72 5.2933 1900.0 3
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.41 5.08 3900.0 2
Leishmania infantum
CHEMBL612848
 IC50 5.15 5.15 7100.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.078 - Homo sapiens
T1/2 0.6667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani EC50 = 470.0 nM 6.33 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32292551
Leishmania donovani IC50 = 470.0 nM 6.33 Antileishmanial activity against promastigote stage of Leishmania donovani LdBOB... 29885575
Trypanosoma brucei brucei IC50 = 1900.0 nM 5.72 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... 29885575
Trypanosoma brucei brucei EC50 = 3900.0 nM 5.41 Antitrypanosomal activity against blood stream form of Trypanosoma brucei brucei... 32292551
Trypanosoma brucei brucei IC50 = 3900.0 nM 5.41 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... 29885575
Leishmania donovani EC50 = 4600.0 nM 5.34 Antileishmanial activity against Leishmania donovani BOB (MHOM/SD/62/1S-CL2D) pr... 32292551
Leishmania donovani IC50 = 4600.0 nM 5.34 Antileishmanial activity against promastigote stage of Leishmania donovani LdBOB... 29885575
Leishmania donovani EC50 = 5900.0 nM 5.23 Antileishmanial activity against wild type Leishmania donovani BOB (MHOM/SD/62/1... 32292551
Leishmania donovani IC50 = 5900.0 nM 5.23 Antileishmanial activity against wild type promastigote stage of Leishmania dono... 29885575
Leishmania infantum IC50 = 7100.0 nM 5.15 Antileishmanial activity against axenic amastigote stage of Leishmania infantum ... 29885575
Trypanosoma brucei brucei EC50 = 17700.0 nM 4.75 Antitrypanosomal activity against bloodstream form of wild type Trypanosoma bruc... 32292551
Leishmania donovani IC50 = 18000.0 nM 4.75 Antileishmanial activity against amastigote stage of Leishmania donovani MHOM/IN... 29885575
Trypanosoma brucei brucei IC50 = 17700.0 nM 4.75 Antitrypanosomal activity against wild type trypomastigote stage of Trypanosoma ... 29885575

Literature References

PubMed DOI Target Context # Activities
29885575 10.1016/j.ejmech.2018.06.001 Salmonella typhimurium 8
29885575 10.1016/j.ejmech.2018.06.001 ADMET 6
29885575 10.1016/j.ejmech.2018.06.001 Leishmania donovani 5
29885575 10.1016/j.ejmech.2018.06.001 Trypanosoma brucei brucei 3
29885575 10.1016/j.ejmech.2018.06.001 Albumin 3
32292551 10.1021/acsmedchemlett.9b00566 Leishmania donovani 3
29885575 10.1016/j.ejmech.2018.06.001 HepG2 2
32292551 10.1021/acsmedchemlett.9b00566 Trypanosoma brucei brucei 2
29885575 10.1016/j.ejmech.2018.06.001 No relevant target 1
29885575 10.1016/j.ejmech.2018.06.001 Leishmania infantum 1
29885575 10.1016/j.ejmech.2018.06.001 THP-1 1
32292551 10.1021/acsmedchemlett.9b00566 Unchecked 1
32292551 10.1021/acsmedchemlett.9b00566 No relevant target 1

Data from ChEMBL 36 via Core Engine