Compound Detail
CHEMBL91126
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O=C(NC1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)ccc3c2CCCC3)c(O)c1)c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL91126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTTKZYWEKGBVIX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
2.55
ALogP
9
HBA
6
HBD
165.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL2654 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha | IC50 | = | 50.0 | nM | 7.3 | Inhibition of cAMP-dependent Protein kinase A (PKA) | 12036372 |
| Protein kinase C beta type | IC50 | = | 260.0 | nM | 6.58 | Inhibition of partially purified recombinant human calcium sensitive protein kin... | 12036372 |
| Protein kinase C epsilon type | IC50 | = | 300.0 | nM | 6.52 | Inhibition of partially purified recombinant human calcium insensitive protein k... | 12036372 |
| Protein kinase C alpha type | IC50 | = | 430.0 | nM | 6.37 | Inhibition of partially purified recombinant human calcium sensitive protein kin... | 12036372 |
| Homo sapiens | IC50 | = | 470.0 | nM | 6.33 | Inhibition of phorbol-12-myristate-13-acetate (PMA)induced superoxide burst in h... | 12036372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036372 | 10.1021/jm020018f | Protein kinase C alpha type | 1 |
| 12036372 | 10.1021/jm020018f | Protein kinase C beta type | 1 |
| 12036372 | 10.1021/jm020018f | Protein kinase C epsilon type | 1 |
| 12036372 | 10.1021/jm020018f | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 12036372 | 10.1021/jm020018f | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine