Compound Detail
CHEMBL1765744
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CC[C@@H]1CO[C@H](C(=O)NC2CCCCC2)CN1c1cc(-c2ccc3c(N)n[nH]c3c2)nc(NC)n1
Basic Information
| ChEMBL ID | CHEMBL1765744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXCHHDLPUJYVJU-UTKZUKDTSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
3.08
ALogP
8
HBA
4
HBD
134.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-phosphoinositide-dependent protein kinase 1 CHEMBL2534 | IC50 | 8.2 | 7.42 | 6.3 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.34 | 6.23 | 460.0 | 2 |
| OCI-AML2 CHEMBL2366220 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
| HEL CHEMBL613888 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-phosphoinositide-dependent protein kinase 1 | IC50 | = | 6.31 | nM | 8.2 | Inhibition of PDK1 | 21341675 |
| 3-phosphoinositide-dependent protein kinase 1 | IC50 | = | 85.0 | nM | 7.07 | Inhibition of PDK1-mediated AKT phosphorylation at Thr308 residue in human PC3 c... | 21341675 |
| 3-phosphoinositide-dependent protein kinase 1 | IC50 | = | 102.0 | nM | 6.99 | Inhibition of PDK1-mediated RSK phosphorylation at Ser221 residue in human PC3 c... | 21341675 |
| NON-PROTEIN TARGET | IC50 | = | 460.0 | nM | 6.34 | Antiproliferative activity against human F-36P cells | 21341675 |
| NON-PROTEIN TARGET | IC50 | = | 760.0 | nM | 6.12 | Antiproliferative activity against human OCI-AML3 cells | 21341675 |
| OCI-AML2 | IC50 | = | 890.0 | nM | 6.05 | Antiproliferative activity against human OCI-AML2 cells | 21341675 |
| Aurora kinase B | IC50 | = | 1584.89 | nM | 5.8 | Inhibition of aurora B | 21341675 |
| HEL | IC50 | = | 16000.0 | nM | 4.8 | Antiproliferative activity against human HEL 92.1.7 cells | 21341675 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21341675 | 10.1021/jm101527u | 3-phosphoinositide-dependent protein kinase 1 | 3 |
| 21341675 | 10.1021/jm101527u | NON-PROTEIN TARGET | 2 |
| 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 |
| 21341675 | 10.1021/jm101527u | K562 | 1 |
| 21341675 | 10.1021/jm101527u | OCI-AML2 | 1 |
| 21341675 | 10.1021/jm101527u | HEL | 1 |
Data from ChEMBL 36 via Core Engine