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Compound Detail

CHEMBL3338007

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Cc1cc(C)c(Nc2nc(N)nc(Nc3c(C)cc(C)cc3C)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338007
Phase Preclinical
Structure Type MOL
InChI Key CWSCJPINWGDASK-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.79
ALogP
6
HBA
3
HBD
88.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6
MW 362.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.77

Activity Summary

IC50 4 meas. best 6.24
EC50 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.24 6.24 580.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.63 5.63 2330.0 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.11 5.11 7820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 580.0 nM 6.24 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesien... 25199582
Trypanosoma brucei rhodesiense IC50 = 580.0 nM 6.24 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... 29197735
Trypanosoma brucei brucei IC50 = 2330.0 nM 5.63 Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 25199582
Trypanosoma brucei brucei IC50 = 2330.0 nM 5.63 Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... 29197735
Human immunodeficiency virus 1 EC50 = 7820.0 nM 5.11 Antiviral activity against HIV1 infected in human TZM-bl cells assessed as viral... 25199582

Literature References

PubMed DOI Target Context # Activities
25199582 10.1016/j.bmc.2014.08.005 ADMET 2
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma brucei brucei 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma brucei rhodesiense 1
25199582 10.1016/j.bmc.2014.08.005 Human immunodeficiency virus 1 1
25199582 10.1016/j.bmc.2014.08.005 Trypanosoma cruzi 1
25199582 10.1016/j.bmc.2014.08.005 Leishmania infantum 1
25199582 10.1016/j.bmc.2014.08.005 Plasmodium falciparum 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