Compound Detail
CHEMBL492559
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C[C@@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL492559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBVVABXIVRGPET-ZDUSSCGKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
3.83
ALogP
4
HBA
2
HBD
70.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D1 CHEMBL2536 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Phospholipase D2 CHEMBL2734 | IC50 | 6.73 | 6.73 | 187.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D1 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of human PLD1 in Calu1 cells | 19268584 |
| Phospholipase D2 | IC50 | = | 187.0 | nM | 6.73 | Inhibition of GFP-labelled human PLD2 HEK293 cells | 19268584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19268584 | 10.1016/j.bmcl.2009.02.057 | Phospholipase D1 | 1 |
| 19268584 | 10.1016/j.bmcl.2009.02.057 | Unchecked | 1 |
| 19268584 | 10.1016/j.bmcl.2009.02.057 | Phospholipase D2 | 1 |
Data from ChEMBL 36 via Core Engine