Compound Detail
CHEMBL494088
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Basic Information
| ChEMBL ID | CHEMBL494088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATYOXMQKXVJYSG-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
1.19
ALogP
10
HBA
3
HBD
137.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.1 | 7.05 | 8.0 | 2 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 5.99 | 5.99 | 1030.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 5.7 | 5.7 | 1990.0 | 1 |
| Ribosomal protein S6 kinase alpha-5 CHEMBL4237 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| HFF CHEMBL614071 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human AKT1 | 18800763 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human AKT2 | 18800763 |
| LNCaP | IC50 | = | 460.0 | nM | 6.34 | Antiproliferative activity against human LNCaP cells | 18800763 |
| Rho-associated protein kinase 1 | IC50 | = | 790.0 | nM | 6.1 | Inhibition of human recombinant ROCK1 expressed in Sf9 cells | 18800763 |
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 1010.0 | nM | 6.0 | Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells | 18800763 |
| BT-474 | IC50 | = | 1030.0 | nM | 5.99 | Antiproliferative activity against human BT474 cells | 18800763 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 1990.0 | nM | 5.7 | Inhibition of RSK1 | 18800763 |
| Ribosomal protein S6 kinase alpha-5 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of MSK1 | 18800763 |
| HFF | IC50 | = | 20100.0 | nM | 4.7 | 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 | BT-474 | 1 |
| 18800763 | 10.1021/jm8004527 | LNCaP | 1 |
| 18800763 | 10.1021/jm8004527 | HFF | 1 |
| 18800763 | 10.1021/jm8004527 | Ribosomal protein S6 kinase alpha-5 | 1 |
| 18800763 | 10.1021/jm8004527 | Rho-associated protein kinase 1 | 1 |
| 18800763 | 10.1021/jm8004527 | Ribosomal protein S6 kinase alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine