Compound Detail
CHEMBL1254495
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C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL1254495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNKBFXBSNSUUTP-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
3.53
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D1 CHEMBL2536 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Phospholipase D2 CHEMBL2734 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of PLD1 in human calu1 cells | 20735042 |
| Phospholipase D2 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human GST-tagged PLD2A in human HEK293 cells | 20735042 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20735042 | 10.1021/jm100814g | Phospholipase D1 | 1 |
| 20735042 | 10.1021/jm100814g | Phospholipase D2 | 1 |
| 20735042 | 10.1021/jm100814g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine