Compound Detail
CHEMBL2207908
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Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)nc(Nc3ccc(Nc4nc(Nc5ccc(C#N)cc5)nc(Nc5c(C)cc(C)cc5C)n4)cc3)n2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL2207908 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMIOTDCHYCMTMW-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
764.9
MW (Da)
10.11
ALogP
14
HBA
6
HBD
197.1
PSA (Ų)
0.07
QED
4
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
EC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 20.0 | nM | 7.7 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... | 29197735 |
| Human immunodeficiency virus 1 | EC50 | = | 170.0 | nM | 6.77 | Antiviral activity against HIV1 infected in human TZM-b1 cells | 23084903 |
| Trypanosoma brucei brucei | IC50 | = | 530.0 | nM | 6.28 | 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 | Unchecked | 1 |
| 23084903 | 10.1016/j.bmcl.2012.09.066 | ADMET | 1 |
| 23084903 | 10.1016/j.bmcl.2012.09.066 | Human immunodeficiency virus 1 | 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