Compound Detail
CHEMBL4446255
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Basic Information
| ChEMBL ID | CHEMBL4446255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFKXAYJUFUZBMA-INIZCTEOSA-N |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
489.4
MW (Da)
3.14
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D1 CHEMBL2536 | IC50 | 8.22 | 7.765 | 6.0 | 2 |
| Calu-1 CHEMBL613505 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Phospholipase D2 CHEMBL2734 | IC50 | 7.7 | 7.435 | 20.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 89.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 312.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3800.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of PLD1 (unknown origin) | 30528979 |
| Calu-1 | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human Calu-1 cells assessed as reduction on c... | 35450377 |
| Phospholipase D2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PLD2 (unknown origin) | 30528979 |
| Phospholipase D1 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecip... | 35450377 |
| Phospholipase D2 | IC50 | = | 67.0 | nM | 7.17 | 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 |
| 30528979 | 10.1016/j.bmcl.2018.10.033 | Phospholipase D2 | 1 |
| 30528979 | 10.1016/j.bmcl.2018.10.033 | Phospholipase D1 | 1 |
| 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