Compound Detail
CHEMBL315357
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O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CN1CCOCC1)CCn1cc2c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL315357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLHMTFQYMLYQME-FQEVSTJZSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
3.28
ALogP
7
HBA
1
HBD
77.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.42
EC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C beta type CHEMBL3045 | IC50 | 7.42 | 7.365 | 38.0 | 2 |
| Protein kinase C eta type CHEMBL3616 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Protein kinase C delta type CHEMBL2996 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C beta type | IC50 | = | 38.0 | nM | 7.42 | Inhibition of Protein kinase C beta 2 | 8709095 |
| Protein kinase C beta type | IC50 | = | 49.0 | nM | 7.31 | Inhibition of Protein kinase C beta 1 | 8709095 |
| Protein kinase C eta type | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of Protein kinase C eta | 8709095 |
| Protein kinase C delta type | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Protein kinase C delta | 8709095 |
| Protein kinase C gamma type | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Protein kinase C gamma | 8709095 |
| Unchecked | EC50 | = | 3500.0 | nM | 5.46 | Inhibition of Bovine heart cAMP-dependent protein kinase catalytic subunit | 8709095 |
| Protein kinase C alpha type | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of Protein kinase C alpha | 8709095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709095 | 10.1021/jm950588y | Protein kinase C beta type | 2 |
| 8709095 | 10.1021/jm950588y | Unchecked | 2 |
| 8709095 | 10.1021/jm950588y | Protein kinase C alpha type | 1 |
| 8709095 | 10.1021/jm950588y | Protein kinase C gamma type | 1 |
| 8709095 | 10.1021/jm950588y | Protein kinase C delta type | 1 |
| 8709095 | 10.1021/jm950588y | Protein kinase C epsilon type | 1 |
| 8709095 | 10.1021/jm950588y | Protein kinase C zeta type | 1 |
| 8709095 | 10.1021/jm950588y | Protein kinase C eta type | 1 |
| 8709095 | 10.1021/jm950588y | ADMET | 1 |
Data from ChEMBL 36 via Core Engine