Compound Detail
CHEMBL3800137
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Basic Information
| ChEMBL ID | CHEMBL3800137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSISNHOTUHPAKB-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
301.4
MW (Da)
3.16
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.34
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.02 | 6.76 | 96.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 46.0 | nM | 7.34 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypoma... | 27548560 |
| Trypanosoma brucei brucei | EC50 | = | 50.0 | nM | 7.3 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 27102161 |
| Trypanosoma brucei brucei | IC50 | = | 50.0 | nM | 7.3 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 strain bl... | 27548560 |
| Trypanosoma cruzi | IC50 | = | 96.0 | nM | 7.02 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 strain amastigot... | 27548560 |
| Trypanosoma cruzi | IC50 | = | 320.0 | nM | 6.5 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain trypomastigo... | 27548560 |
| Leishmania donovani | IC50 | = | 17000.0 | nM | 4.77 | Antileishmanial activity against Leishmania donovani MHOM/ET/67/L82 amastigotes ... | 27548560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27548560 | 10.1021/acs.jmedchem.6b00442 | ADMET | 3 |
| 27548560 | 10.1021/acs.jmedchem.6b00442 | No relevant target | 3 |
| 27548560 | 10.1021/acs.jmedchem.6b00442 | Trypanosoma cruzi | 2 |
| 27548560 | 10.1021/acs.jmedchem.6b00442 | Unchecked | 2 |
| 27102161 | 10.1016/j.bmc.2016.04.006 | Trypanosoma brucei brucei | 1 |
| 27548560 | 10.1021/acs.jmedchem.6b00442 | Trypanosoma brucei brucei | 1 |
| 27548560 | 10.1021/acs.jmedchem.6b00442 | Trypanosoma brucei rhodesiense | 1 |
| 27548560 | 10.1021/acs.jmedchem.6b00442 | L6 | 1 |
| 27548560 | 10.1021/acs.jmedchem.6b00442 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine