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Compound Detail

CHEMBL2207902

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Cc1cc(C)c(Nc2nc(NCCCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207902
Phase Preclinical
Structure Type MOL
InChI Key JVQLVXSZSWDFHX-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

730.9
MW (Da)
8.54
ALogP
14
HBA
6
HBD
197.1
PSA (Ų)
0.06
QED
4
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H42N14
MW 730.88
Aromatic Rings 6
Heavy Atoms 55
NP-Likeness -0.73

Activity Summary

EC50 5 meas. best 6.7
IC50 4 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.1 7.1 80.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.8 6.8 160.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.7 6.168 200.0 5
Plasmodium falciparum
CHEMBL364
 IC50 5.9 5.9 1260.0 1
Leishmania infantum
CHEMBL612848
 IC50 4.69 4.69 20320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 80.0 nM 7.1 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Trypanosoma brucei rhodesiense IC50 = 160.0 nM 6.8 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 = 320.0 nM 6.5 Antiviral activity against HIV1 harboring reverse transcriptase VI829 mutant 23084903
Plasmodium falciparum IC50 = 1260.0 nM 5.9 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... 29197735
Human immunodeficiency virus 1 EC50 = 1290.0 nM 5.89 Antiviral activity against HIV1 Ba-L harboring reverse transcriptase V106A mutan... 23084903
Human immunodeficiency virus 1 EC50 = 8980.0 nM 5.05 Antiviral activity against HIV1 harboring reverse transcriptase VI829/Y181C muta... 23084903
Leishmania infantum IC50 = 20320.0 nM 4.69 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