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Compound Detail

CHEMBL2207917

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Cc1cc(Br)cc(C)c1Nc1nc(NCCNc2nc(Nc3ccc(C#N)cc3)nc(Nc3c(C)cc(Br)cc3C)n2)nc(Nc2ccc(C#N)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207917
Phase Preclinical
Structure Type MOL
InChI Key VRLLHOIQMAAVRH-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

846.6
MW (Da)
9.06
ALogP
14
HBA
6
HBD
197.1
PSA (Ų)
0.06
QED
4
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H34Br2N14
MW 846.60
Aromatic Rings 6
Heavy Atoms 54
NP-Likeness -0.79

Activity Summary

EC50 5 meas. best 6.7
IC50 4 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.89 6.89 130.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.77 6.77 170.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.7 6.116 200.0 5
Plasmodium falciparum
CHEMBL364
 IC50 6.44 6.44 360.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.6 4.6 25340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 130.0 nM 6.89 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Trypanosoma brucei rhodesiense IC50 = 170.0 nM 6.77 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against wild type HIV1 Ba-L 23084903
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against HIV1 infected in human TZM-b1 cells 23084903
Human immunodeficiency virus 1 EC50 = 270.0 nM 6.57 Antiviral activity against HIV1 harboring reverse transcriptase VI829 mutant 23084903
Plasmodium falciparum IC50 = 360.0 nM 6.44 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 29197735
Human immunodeficiency virus 1 EC50 = 2500.0 nM 5.6 Antiviral activity against HIV1 Ba-L harboring reverse transcriptase V106A mutan... 23084903
Human immunodeficiency virus 1 EC50 = 9690.0 nM 5.01 Antiviral activity against HIV1 harboring reverse transcriptase VI829/Y181C muta... 23084903
Leishmania infantum IC50 = 25340.0 nM 4.6 Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... 29197735

Literature References

PubMed DOI Target Context # Activities
23084903 10.1016/j.bmcl.2012.09.066 Human immunodeficiency virus 1 9
23084903 10.1016/j.bmcl.2012.09.066 Unchecked 1
23084903 10.1016/j.bmcl.2012.09.066 ADMET 1
29197735 10.1016/j.ejmech.2017.11.075 Trypanosoma brucei brucei 1
29197735 10.1016/j.ejmech.2017.11.075 Trypanosoma brucei rhodesiense 1
29197735 10.1016/j.ejmech.2017.11.075 Trypanosoma cruzi 1
29197735 10.1016/j.ejmech.2017.11.075 Leishmania infantum 1
29197735 10.1016/j.ejmech.2017.11.075 Plasmodium falciparum 1
29197735 10.1016/j.ejmech.2017.11.075 Unchecked 1

Data from ChEMBL 36 via Core Engine