Compound Detail
CHEMBL5080277
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5080277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNUXKZOMDJPUQQ-AWEZNQCLSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
2.89
ALogP
5
HBA
2
HBD
83.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calu-1 CHEMBL613505 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Phospholipase D1 CHEMBL2536 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Phospholipase D2 CHEMBL2734 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 48.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 83.0 | 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 | = | 54.0 | nM | 7.27 | Antiproliferative activity against human Calu-1 cells assessed as reduction on c... | 35450377 |
| Phospholipase D1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecip... | 35450377 |
| Phospholipase D2 | IC50 | = | 4100.0 | nM | 5.39 | 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 | 5 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Phospholipase D1 | 1 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Phospholipase D2 | 1 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Calu-1 | 1 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine