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Compound Detail

CHEMBL2207887

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Cc1cc(Br)cc(C)c1Nc1nc(NCCCCCNc2nc(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 CHEMBL2207887
Phase Preclinical
Structure Type MOL
InChI Key LMLCNATYHUNKDI-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

888.7
MW (Da)
10.23
ALogP
14
HBA
6
HBD
197.1
PSA (Ų)
0.05
QED
4
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H40Br2N14
MW 888.68
Aromatic Rings 6
Heavy Atoms 57
NP-Likeness -0.71

Activity Summary

EC50 5 meas. best 6.85
IC50 4 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.85 6.248 140.0 5
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.08 5.08 8290.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.91 4.91 12230.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.58 4.58 26160.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.52 4.52 30220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 140.0 nM 6.85 Antiviral activity against wild type HIV1 Ba-L 23084903
Human immunodeficiency virus 1 EC50 = 140.0 nM 6.85 Antiviral activity against HIV1 infected in human TZM-b1 cells 23084903
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Antiviral activity against HIV1 harboring reverse transcriptase VI829 mutant 23084903
Human immunodeficiency virus 1 EC50 = 1880.0 nM 5.73 Antiviral activity against HIV1 Ba-L harboring reverse transcriptase V106A mutan... 23084903
Human immunodeficiency virus 1 EC50 = 7710.0 nM 5.11 Antiviral activity against HIV1 harboring reverse transcriptase VI829/Y181C muta... 23084903
Trypanosoma brucei rhodesiense IC50 = 8290.0 nM 5.08 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Plasmodium falciparum IC50 = 12230.0 nM 4.91 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 29197735
Leishmania infantum IC50 = 26160.0 nM 4.58 Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... 29197735
Trypanosoma brucei brucei IC50 = 30220.0 nM 4.52 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 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