Compound Detail
CHEMBL401810
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Basic Information
| ChEMBL ID | CHEMBL401810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMEIPUXYRADCPF-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
458.1
MW (Da)
5.71
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.89 | 5.6767 | 130.0 | 3 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Trypanosoma cruzi ... | 18353643 |
| Trypanosoma brucei rhodesiense | IC50 | = | 140.0 | nM | 6.85 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 trypoma... | 18353643 |
| Leishmania donovani | IC50 | = | 470.0 | nM | 6.33 | Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 amastigotes ... | 18353643 |
| L6 | IC50 | = | 2190.0 | nM | 5.66 | Cytotoxicity against rat L6 cells | 18353643 |
| Unchecked | IC50 | = | 4710.0 | nM | 5.33 | Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Leishmania donovan... | 18353643 |
| Unchecked | IC50 | = | 15400.0 | nM | 4.81 | Selectivity index, ratio of IC50 for rat L6 cells to IC50 for Trypanosoma brucei... | 18353643 |
| Trypanosoma cruzi | IC50 | = | 16400.0 | nM | 4.79 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes by m... | 18353643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18353643 | 10.1016/j.bmcl.2008.03.009 | Unchecked | 3 |
| 18353643 | 10.1016/j.bmcl.2008.03.009 | Trypanosoma brucei rhodesiense | 1 |
| 18353643 | 10.1016/j.bmcl.2008.03.009 | Trypanosoma cruzi | 1 |
| 18353643 | 10.1016/j.bmcl.2008.03.009 | Leishmania donovani | 1 |
| 18353643 | 10.1016/j.bmcl.2008.03.009 | L6 | 1 |
Data from ChEMBL 36 via Core Engine