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Compound Detail

CHEMBL440898

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Cn1c2nc3ccccc3c-2cc2cc(Br)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440898
Phase Preclinical
Structure Type MOL
InChI Key LDWHNWWASBCTBP-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

311.2
MW (Da)
4.59
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11BrN2
MW 311.18
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.93

Activity Summary

IC50 9 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.0 6.0 1000.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.4 5.34 4000.0 6
Trypanosoma cruzi
CHEMBL368
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 1000.0 nM 6.0 Antitrypanosomal activity against Trypanosoma brucei. 12139461
Trypanosoma brucei IC50 = 1000.0 nM 6.0 Antimicrobial activity against Trypanosoma brucei 20185316
Plasmodium falciparum IC50 = 4000.0 nM 5.4 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 12139461
Plasmodium falciparum IC50 = 4000.0 nM 5.4 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum 19364118
Plasmodium falciparum IC50 = 4000.0 nM 5.4 Antimicrobial activity against Plasmodium falciparum 20185316
Plasmodium falciparum IC50 = 4000.0 nM 5.4 Antimalarial activity against chloroquine-resistant Plasmodium falciparum assess... 23685569
Plasmodium falciparum IC50 = 6000.0 nM 5.22 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum Ghan... 12139461
Plasmodium falciparum IC50 = 6000.0 nM 5.22 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum Ghan... 19364118
Trypanosoma cruzi IC50 = 32000.0 nM 4.5 Antimicrobial activity against Trypanosoma cruzi 20185316

Literature References

PubMed DOI Target Context # Activities
12139461 10.1021/jm011102i Plasmodium falciparum 2
19364118 10.1021/jm801490z Plasmodium falciparum 2
23685569 10.1016/j.ejmech.2013.03.072 Plasmodium falciparum 1
12139461 10.1021/jm011102i MRC5 1
23685569 10.1016/j.ejmech.2013.03.072 MRC5 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma cruzi 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
19364118 10.1021/jm801490z ADMET 1
19364118 10.1021/jm801490z MRC5 1
19364118 10.1021/jm801490z Histidine-rich protein PFHRP-II 1
19364118 10.1021/jm801490z Nucleic Acid 1
19364118 10.1021/jm801490z Unchecked 1
12139461 10.1021/jm011102i Histidine-rich protein PFHRP-II 1
12139461 10.1021/jm011102i Nucleic Acid 1
12139461 10.1021/jm011102i Trypanosoma cruzi 1
12139461 10.1021/jm011102i Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine