Compound Detail
CHEMBL432130
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CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL432130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUHQBKLTAVUXFF-FERBBOLQSA-N |
| Parent Compound | CHEMBL91829 |
| Active Moiety | CHEMBL91829 |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.51
ALogP
6
HBA
1
HBD
68.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C beta type CHEMBL3045 | IC50 | 8.33 | 8.28 | 4.7 | 2 |
| Protein kinase C eta type CHEMBL3616 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Protein kinase C (PKC) CHEMBL2094266 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| CaM kinase II CHEMBL2097164 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C beta type | IC50 | = | 4.7 | nM | 8.33 | Inhibition of Protein kinase C beta 1 | 12749884 |
| Protein kinase C beta type | IC50 | = | 5.9 | nM | 8.23 | Inhibition of Protein kinase C beta 2 | 12749884 |
| Protein kinase C eta type | IC50 | = | 52.0 | nM | 7.28 | Inhibition of Protein kinase C eta | 12749884 |
| Protein kinase C delta type | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Protein kinase C delta | 12749884 |
| Protein kinase C gamma type | IC50 | = | 300.0 | nM | 6.52 | Inhibition of Protein kinase C gamma | 12749884 |
| Protein kinase C (PKC) | IC50 | = | 320.0 | nM | 6.5 | Inhibition of purified rat brain protein kinase C (RB-PKC) | 12749884 |
| Protein kinase C alpha type | IC50 | = | 360.0 | nM | 6.44 | Inhibition of Protein kinase C alpha | 12749884 |
| Protein kinase C epsilon type | IC50 | = | 600.0 | nM | 6.22 | Inhibition of Protein kinase C epsilon | 12749884 |
| CaM kinase II | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of purified mammalian brain [Ca(2+)]/Calmodulin dependent kinase | 12749884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Protein kinase C beta type | 2 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Unchecked | 2 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Protein kinase C alpha type | 1 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Protein kinase C gamma type | 1 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Protein kinase C delta type | 1 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Protein kinase C epsilon type | 1 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Protein kinase C zeta type | 1 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Protein kinase C eta type | 1 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | CaM kinase II | 1 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 12749884 | 10.1016/s0960-894x(03)00286-5 | Protein kinase C (PKC) | 1 |
Data from ChEMBL 36 via Core Engine