Compound Detail
CHEMBL5078848
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Basic Information
| ChEMBL ID | CHEMBL5078848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKKBWVASRHMJPO-HNNXBMFYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
2.92
ALogP
4
HBA
2
HBD
70.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calu-1 CHEMBL613505 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Phospholipase D1 CHEMBL2536 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Phospholipase D2 CHEMBL2734 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 170.0 | 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 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human Calu-1 cells assessed as reduction on c... | 35450377 |
| Phospholipase D1 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecip... | 35450377 |
| Phospholipase D2 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecip... | 35450377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450377 | 10.1021/acsmedchemlett.1c00682 | ADMET | 3 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Phospholipase D1 | 1 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Phospholipase D2 | 1 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Calu-1 | 1 |
Data from ChEMBL 36 via Core Engine