Compound Detail
CHEMBL5080871
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Basic Information
| ChEMBL ID | CHEMBL5080871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGYALAQMWXBLEB-CABCVRRESA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
1.18
ALogP
5
HBA
2
HBD
73.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calu-1 CHEMBL613505 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Phospholipase D1 CHEMBL2536 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 39.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 73.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calu-1 | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against human Calu-1 cells assessed as reduction on c... | 35450377 |
| Phospholipase D1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecip... | 35450377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450377 | 10.1021/acsmedchemlett.1c00682 | ADMET | 5 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Phospholipase D1 | 1 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Calu-1 | 1 |
Data from ChEMBL 36 via Core Engine