Compound Detail
CHEMBL1315166
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Basic Information
| ChEMBL ID | CHEMBL1315166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GELOGQJVGPIKAM-WTVBWJGASA-N |
| Parent Compound | CHEMBL104264 |
| Active Moiety | CHEMBL104264 |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
1
Known Names
Molecular Properties
446.4
MW (Da)
3.58
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Kd 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | Kd | 7.51 | 7.51 | 31.0 | 1 |
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101 | IC50 | 7.0 | 6.535 | 100.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 6.18 | 6.18 | 662.0 | 1 |
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101 | Kd | 4.64 | 4.64 | 23000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | Kd | = | 31.0 | nM | 7.51 | Binding affinity to ROCK2 by fluorescence polarization assay | 19143565 |
| cAMP-dependent protein kinase catalytic subunit alpha | IC50 | = | 100.0 | nM | 7.0 | Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kempt... | 19143565 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 590.0 | nM | 6.23 | Inhibition of PKBbeta | 19143565 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 662.0 | nM | 6.18 | Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fl... | 19143565 |
| cAMP-dependent protein kinase catalytic subunit alpha | IC50 | = | 850.0 | nM | 6.07 | Inhibition of PKA catalytic subunit alpha using 1 mM ATP and 30 uM TAMRA-kemptid... | 19143565 |
| cAMP-dependent protein kinase catalytic subunit alpha | Kd | = | 23000.0 | nM | 4.64 | Binding affinity to PKA catalytic subunit alpha by fluorescence polarization ass... | 19143565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19143565 | 10.1021/jm800797n | cAMP-dependent protein kinase catalytic subunit alpha | 3 |
| 19143565 | 10.1021/jm800797n | RAC-beta serine/threonine-protein kinase | 1 |
| 19143565 | 10.1021/jm800797n | Rho-associated protein kinase 2 | 1 |
| 19143565 | 10.1021/jm800797n | RAC-gamma serine/threonine-protein kinase | 1 |
| 28873303 | 10.1021/acs.jmedchem.7b01185 | Unchecked | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine