Compound Detail
CHEMBL2177385
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CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2177385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIOYTLIENRRHFN-YLJYHZDGSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
442.0
MW (Da)
3.61
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.22 | 7.38 | 6.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 5.0 | nM | 8.3 | Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tag... | 22934575 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 6.0 | nM | 8.22 | Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tag... | 22934575 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 12.0 | nM | 7.92 | Competitive inhibition of wild-type full-length amino-terminal polyhistidine-tag... | 22934575 |
| Unchecked | IC50 | = | 33.0 | nM | 7.48 | Competitive inhibition of PKA expressed in Escherichia coli assessed as fluoresc... | 22934575 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 287.0 | nM | 6.54 | Inhibition of Akt1 in human LNCAP cells assessed as phosphorylation of PRAS40 at... | 22934575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22934575 | 10.1021/jm301024w | Unchecked | 3 |
| 22934575 | 10.1021/jm301024w | RAC-alpha serine/threonine-protein kinase | 2 |
| 22934575 | 10.1021/jm301024w | Caco-2 | 2 |
| 22934575 | 10.1021/jm301024w | cGMP-dependent protein kinase 1 | 2 |
| 22934575 | 10.1021/jm301024w | RAC-beta serine/threonine-protein kinase | 1 |
| 22934575 | 10.1021/jm301024w | Hepatocyte | 1 |
| 22934575 | 10.1021/jm301024w | Ribosomal protein S6 kinase alpha-4 | 1 |
| 22934575 | 10.1021/jm301024w | Ribosomal protein S6 kinase alpha-5 | 1 |
| 22934575 | 10.1021/jm301024w | RAC-gamma serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine