Compound Detail
CHEMBL1765739
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C[C@@H]1CC[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
Basic Information
| ChEMBL ID | CHEMBL1765739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOAWBRMGMMCJGS-ZBFHGGJFSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
3.24
ALogP
7
HBA
4
HBD
138.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-phosphoinositide-dependent protein kinase 1 CHEMBL2534 | IC50 | 8.1 | 6.9767 | 7.9 | 3 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-phosphoinositide-dependent protein kinase 1 | IC50 | = | 7.943 | nM | 8.1 | Inhibition of PDK1 | 21341675 |
| 3-phosphoinositide-dependent protein kinase 1 | IC50 | = | 316.0 | nM | 6.5 | Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 c... | 21341675 |
| 3-phosphoinositide-dependent protein kinase 1 | IC50 | = | 472.0 | nM | 6.33 | Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 c... | 21341675 |
| Rho-associated protein kinase 1 | IC50 | = | 630.96 | nM | 6.2 | Inhibition of ROCK1 | 21341675 |
| Aurora kinase B | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of aurora B | 21341675 |
| Aurora kinase A | IC50 | = | 5011.87 | nM | 5.3 | Inhibition of aurora A | 21341675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21341675 | 10.1021/jm101527u | 3-phosphoinositide-dependent protein kinase 1 | 3 |
| 21341675 | 10.1021/jm101527u | Aurora kinase A | 1 |
| 21341675 | 10.1021/jm101527u | Aurora kinase B | 1 |
| 21341675 | 10.1021/jm101527u | TGF-beta receptor type-1 | 1 |
| 21341675 | 10.1021/jm101527u | Rho-associated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL3988181 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine