Compound Detail
CHEMBL4129817
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(C(F)(F)F)cn4CCN4CCCC4)CC3)c21
Basic Information
| ChEMBL ID | CHEMBL4129817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WABHLXQVOYVYTI-OAHLLOKOSA-N |
5
Targets
6
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
3.62
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.96 | 6.785 | 11.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.91 | 6.91 | 124.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 6.57 | 6.57 | 272.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 6.06 | 6.06 | 876.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24100.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.18 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 66.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 64.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | 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 | = | 11.0 | nM | 7.96 | Inhibition of human recombinant AKT1 expressed in insect cells incubated for 60 ... | 29655979 |
| Unchecked | IC50 | = | 124.0 | nM | 6.91 | Inhibition of human PKA measured at apparent ATP Km level | 29655979 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 272.0 | nM | 6.57 | Inhibition of human RSK1 measured at apparent ATP Km level | 29655979 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 876.0 | nM | 6.06 | Inhibition of human p70S6K measured at apparent ATP Km level | 29655979 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 2460.0 | nM | 5.61 | Inhibition of AKT1 in human U87MG cells assessed as reduction in GSK3beta Ser9 p... | 29655979 |
| Protein kinase C beta type | IC50 | = | 16300.0 | nM | 4.79 | 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 | 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