Compound Detail
CHEMBL449834
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N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL449834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRWOJCHZFMJBPM-JMYJNECGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
818.9
MW (Da)
-3.64
ALogP
15
HBA
14
HBD
402.6
PSA (Ų)
0.02
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101 | Kd | 7.08 | 7.08 | 83.0 | 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 | = | 83.0 | nM | 7.08 | 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 | 1 |
Data from ChEMBL 36 via Core Engine