Compound Detail
CHEMBL2207894
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Cc1cccc(C)c1Oc1nc(NCCNc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cccc3C)n2)nc(Nc2ccc(C#N)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL2207894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCQCMGXYQYXJNC-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
690.8
MW (Da)
7.63
ALogP
14
HBA
4
HBD
191.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
EC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.37 | 5.37 | 4230.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.36 | 5.36 | 4420.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.16 | 5.16 | 6890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 10.0 | nM | 8.0 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB-900 after ... | 29197735 |
| Trypanosoma brucei brucei | IC50 | = | 30.0 | nM | 7.52 | Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei brucei Sq... | 29197735 |
| Plasmodium falciparum | IC50 | = | 1150.0 | nM | 5.94 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... | 29197735 |
| Human immunodeficiency virus 1 | EC50 | = | 4230.0 | nM | 5.37 | Antiviral activity against HIV1 infected in human TZM-b1 cells | 23084903 |
| Leishmania infantum | IC50 | = | 4420.0 | nM | 5.36 | Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... | 29197735 |
| Trypanosoma cruzi | IC50 | = | 6890.0 | nM | 5.16 | Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... | 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