Compound Detail
CHEMBL523859
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CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC[C@@H](N)Cc3ccccc3)c21
Basic Information
| ChEMBL ID | CHEMBL523859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZFPZLRYEFAFRR-QGZVFWFLSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
2.54
ALogP
10
HBA
3
HBD
151.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.52 | 7.76 | 3.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 5.9 | 5.9 | 1260.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 5.81 | 5.81 | 1560.0 | 1 |
| HFF CHEMBL614071 | IC50 | 5.38 | 5.38 | 4170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human AKT1 | 18800763 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human AKT2 | 18800763 |
| LNCaP | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against human LNCaP cells | 18800763 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells | 18800763 |
| BT-474 | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human BT474 cells | 18800763 |
| Rho-associated protein kinase 1 | IC50 | = | 1260.0 | nM | 5.9 | Inhibition of human recombinant ROCK1 expressed in Sf9 cells | 18800763 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 1560.0 | nM | 5.81 | Inhibition of RSK1 | 18800763 |
| HFF | IC50 | = | 4170.0 | nM | 5.38 | Cytotoxicity against HFF cells | 18800763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18800763 | 10.1021/jm8004527 | RAC-alpha serine/threonine-protein kinase | 2 |
| 18800763 | 10.1021/jm8004527 | RAC-beta serine/threonine-protein kinase | 1 |
| 18800763 | 10.1021/jm8004527 | RAC-gamma serine/threonine-protein kinase | 1 |
| 18800763 | 10.1021/jm8004527 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 18800763 | 10.1021/jm8004527 | Rho-associated protein kinase 1 | 1 |
| 18800763 | 10.1021/jm8004527 | BT-474 | 1 |
| 18800763 | 10.1021/jm8004527 | LNCaP | 1 |
| 18800763 | 10.1021/jm8004527 | HFF | 1 |
Data from ChEMBL 36 via Core Engine