Compound Detail
CHEMBL1795628
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Basic Information
| ChEMBL ID | CHEMBL1795628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBQHFXCPZMGKKQ-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.41
ALogP
7
HBA
3
HBD
122.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.35 | 7.2233 | 45.0 | 3 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| L929 CHEMBL612267 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.6 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 45.0 | nM | 7.35 | Antitrypanosomal activity against Trypanosoma brucei brucei | 21507639 |
| Trypanosoma brucei brucei | IC50 | = | 70.0 | nM | 7.16 | Antitrypanosomal activity against procyclic Trypanosoma brucei brucei 29-13 afte... | 23063403 |
| Trypanosoma brucei brucei | IC50 | = | 70.0 | nM | 7.16 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 23063403 |
| Trypanosoma brucei | IC50 | = | 70.0 | nM | 7.16 | Antitrypanosomal activity against Trypanosoma brucei assessed as growth inhibiti... | 25072876 |
| Leishmania donovani | IC50 | = | 1000.0 | nM | 6.0 | Antileishmanial activity against Leishmania donovani MHOM/SD/62/1SCL2D amastigot... | 23063403 |
| Leishmania donovani | IC50 | = | 1000.0 | nM | 6.0 | Antileishmanial activity against Leishmania donovani MHOM/SD/62/1SCL2D promastig... | 23063403 |
| L929 | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against mouse L929 cells | 21507639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21507639 | 10.1016/j.bmcl.2011.03.097 | MDCK | 4 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | Trypanosoma brucei brucei | 3 |
| 23063403 | 10.1016/j.bmcl.2012.09.044 | Leishmania donovani | 2 |
| 23063403 | 10.1016/j.bmcl.2012.09.044 | Trypanosoma brucei brucei | 2 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | L929 | 1 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | ADMET | 1 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | No relevant target | 1 |
| 23063403 | 10.1016/j.bmcl.2012.09.044 | Trypanosoma brucei | 1 |
| 25072876 | 10.1016/j.ejmech.2014.07.092 | Trypanosoma brucei | 1 |
Data from ChEMBL 36 via Core Engine