Compound Detail
CHEMBL146846
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Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc(O)c(C(=O)c4c(O)cccc4C(=O)O)c(O)c3)[C@H](NC(=O)c3ccc(O)cc3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL146846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYMQDYSTAVHSCZ-VAVYLYDRSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
704.7
MW (Da)
3.56
ALogP
11
HBA
6
HBD
228.1
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C beta type CHEMBL3045 | IC50 | 7.7 | 7.43 | 20.0 | 2 |
| Protein kinase C eta type CHEMBL3616 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C beta type | IC50 | = | 20.0 | nM | 7.7 | Evaluated against recombinant human Protein kinase C beta 2 | 8978850 |
| Protein kinase C beta type | IC50 | = | 70.0 | nM | 7.16 | Evaluated against recombinant human Protein kinase C beta 1 | 8978850 |
| Protein kinase C eta type | IC50 | = | 100.0 | nM | 7.0 | Evaluated against recombinant human Protein kinase C eta | 8978850 |
| Protein kinase C gamma type | IC50 | = | 3500.0 | nM | 5.46 | Evaluated against recombinant human Protein kinase C gamma | 8978850 |
| Protein kinase C delta type | IC50 | = | 4200.0 | nM | 5.38 | Evaluated against recombinant human Protein kinase C delta | 8978850 |
| Protein kinase C alpha type | IC50 | = | 6100.0 | nM | 5.21 | Evaluated against recombinant human Protein kinase C alpha | 8978850 |
| Protein kinase C epsilon type | IC50 | = | 15000.0 | nM | 4.82 | Evaluated against recombinant human Protein kinase C epsilon | 8978850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8978850 | 10.1021/jm960581w | Protein kinase C beta type | 2 |
| 8978850 | 10.1021/jm960581w | Protein kinase C alpha type | 1 |
| 8978850 | 10.1021/jm960581w | Protein kinase C gamma type | 1 |
| 8978850 | 10.1021/jm960581w | Protein kinase C delta type | 1 |
| 8978850 | 10.1021/jm960581w | Protein kinase C epsilon type | 1 |
| 8978850 | 10.1021/jm960581w | Protein kinase C eta type | 1 |
| 8978850 | 10.1021/jm960581w | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine