Compound Detail
CHEMBL505949
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C[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL505949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOPDRJHPMMUFQM-ZUGNLIAKSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
890.0
MW (Da)
-4.13
ALogP
16
HBA
15
HBD
431.7
PSA (Ų)
0.02
QED
3
Ro5 Violations
28
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.01
Kd 2 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101 | Kd | 8.24 | 8.24 | 5.8 | 1 |
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | Kd | 6.92 | 6.92 | 119.0 | 1 |
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 5.43 | 5.43 | 3750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha | Kd | = | 5.8 | nM | 8.24 | Binding affinity to PKA catalytic subunit alpha by fluorescence polarization ass... | 19143565 |
| cAMP-dependent protein kinase catalytic subunit alpha | IC50 | = | 97.0 | nM | 7.01 | Inhibition of PKA catalytic subunit alpha using 100 uM ATP and 30 uM TAMRA-kempt... | 19143565 |
| Rho-associated protein kinase 2 | Kd | = | 119.0 | nM | 6.92 | Binding affinity to ROCK2 by fluorescence polarization assay | 19143565 |
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 3750.0 | nM | 5.43 | Inhibition of PKBgamma using 100 uM ATP and 30 uM TAMRA-kemptide substrate by fl... | 19143565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19143565 | 10.1021/jm800797n | cAMP-dependent protein kinase catalytic subunit alpha | 2 |
| 19143565 | 10.1021/jm800797n | Rho-associated protein kinase 2 | 1 |
| 19143565 | 10.1021/jm800797n | RAC-gamma serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine