Compound Detail
CHEMBL4126067
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C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C5CCOCC5)cn4CCN4CCCC4)CC3)c21
Basic Information
| ChEMBL ID | CHEMBL4126067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFJUPXKMZSBZPZ-LJQANCHMSA-N |
5
Targets
6
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
493.7
MW (Da)
3.49
ALogP
8
HBA
1
HBD
88.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.4 | 7.52 | 4.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.38 | 6.38 | 412.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 6.16 | 6.16 | 699.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 173.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 108.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 501.0 | ng.hr.mL-1 | Mus musculus |
| CL | 64.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 85.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 66.85 | nM | Mus musculus |
| Cmax | 382.85 | nM | Mus musculus |
| F | 14.0 | % | Rattus norvegicus |
| T1/2 | 8.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant AKT1 expressed in insect cells incubated for 60 ... | 29655979 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 230.0 | nM | 6.64 | Inhibition of AKT1 in human U87MG cells assessed as reduction in GSK3beta Ser9 p... | 29655979 |
| Unchecked | IC50 | = | 412.0 | nM | 6.38 | Inhibition of human PKA measured at apparent ATP Km level | 29655979 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 699.0 | nM | 6.16 | Inhibition of human RSK1 measured at apparent ATP Km level | 29655979 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human p70S6K measured at apparent ATP Km level | 29655979 |
| Protein kinase C beta type | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human PKCbeta2 measured at apparent ATP Km level | 29655979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29655979 | 10.1016/j.bmcl.2018.03.092 | Rattus norvegicus | 6 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | Mus musculus | 5 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | No relevant target | 2 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | RAC-alpha serine/threonine-protein kinase | 2 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | Unchecked | 2 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | Ribosomal protein S6 kinase beta-1 | 1 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | Rho-associated protein kinase 2 | 1 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | Protein kinase C beta type | 1 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | ADMET | 1 |
| 29655979 | 10.1016/j.bmcl.2018.03.092 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine