Compound Detail
CHEMBL3085888
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Basic Information
| ChEMBL ID | CHEMBL3085888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCQKZEULFQGXCU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
319.8
MW (Da)
3.08
ALogP
4
HBA
1
HBD
72.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania guyanensis CHEMBL612793 | IC50 | 4.59 | 4.59 | 25900.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.33 | 4.33 | 46200.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.29 | 4.29 | 51500.0 | 1 |
| Leishmania braziliensis CHEMBL612878 | IC50 | 4.09 | 4.09 | 80900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania guyanensis | IC50 | = | 25900.0 | nM | 4.59 | Leishmanicidal activity against extracellular promastigote stage of Leishmania g... | 24151871 |
| Leishmania amazonensis | IC50 | = | 46200.0 | nM | 4.33 | Leishmanicidal activity against extracellular promastigote stage of Leishmania a... | 24151871 |
| Leishmania infantum | IC50 | = | 51500.0 | nM | 4.29 | Leishmanicidal activity against extracellular promastigote stage of Leishmania i... | 24151871 |
| Leishmania braziliensis | IC50 | = | 80900.0 | nM | 4.09 | Leishmanicidal activity against extracellular promastigote stage of Leishmania b... | 24151871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24151871 | 10.1021/jm4006127 | ADMET | 1 |
| 24151871 | 10.1021/jm4006127 | J774 | 1 |
| 24151871 | 10.1021/jm4006127 | Trypanosoma cruzi | 1 |
| 24151871 | 10.1021/jm4006127 | Leishmania amazonensis | 1 |
| 24151871 | 10.1021/jm4006127 | Leishmania guyanensis | 1 |
| 24151871 | 10.1021/jm4006127 | Leishmania braziliensis | 1 |
| 24151871 | 10.1021/jm4006127 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine