Compound Detail
CHEMBL331344
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CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)/C=C/C=C/c3ccc(C(F)(F)F)cc3)ccc2N1C
Basic Information
| ChEMBL ID | CHEMBL331344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOLVEMPZUIFSII-IHHOKICGSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
4.41
ALogP
4
HBA
3
HBD
81.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.8
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Protein kinase C alpha type CHEMBL299 | Ki | 7.92 | 7.92 | 11.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.16 | nM | 9.8 | Inhibition of GLI in mouse ASZ001 cells assessed as reduction in cell viability ... | 35859880 |
| Protein kinase C alpha type | Ki | = | 11.9 | nM | 7.92 | Displacement of PDBU from recombinant Protein kinase C alpha with phosphatidylse... | 12540236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12540236 | 10.1021/jm020350r | Mus musculus | 10 |
| 19287398 | 10.1038/nchembio.154 | Molecular identity unknown | 2 |
| 12540236 | 10.1021/jm020350r | No relevant target | 1 |
| 12540236 | 10.1021/jm020350r | Protein kinase C alpha type | 1 |
| 12540236 | 10.1021/jm020350r | AG06848 cell line | 1 |
| 35859880 | 10.1021/acsmedchemlett.1c00562 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine