Compound Detail
CHEMBL4645906
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Basic Information
| ChEMBL ID | CHEMBL4645906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEPQKYNULZJYKN-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
3.57
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.8
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 6.8 | 6.8 | 158.5 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
| THP-1 CHEMBL614245 | EC50 | 5.3 | 5.3 | 5011.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.7 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 158.49 | nM | 6.8 | Antileishmanial activity against Leishmania donovani amastigotes infected in hum... | 32663005 |
| Amine oxidase [flavin-containing] A | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of MAOA (unknown origin) | 32663005 |
| THP-1 | EC50 | = | 5011.87 | nM | 5.3 | Toxicity in human THP1 cells assessed as reduction in cell viability | 32663005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32663005 | 10.1021/acs.jmedchem.0c00705 | ADMET | 2 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | No relevant target | 2 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | Leishmania donovani | 1 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | THP-1 | 1 |
| 32663005 | 10.1021/acs.jmedchem.0c00705 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine