Compound Detail
CHEMBL522351
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Basic Information
| ChEMBL ID | CHEMBL522351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMRDIROQMJMYRD-ZDUSSCGKSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
-0.08
ALogP
12
HBA
5
HBD
177.6
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 | 8.52 | 3.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.54 | 5.54 | 2890.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 4.85 | 4.85 | 14200.0 | 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 | = | 5.0 | nM | 8.3 | Inhibition of human AKT2 | 18800763 |
| Rho-associated protein kinase 1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human recombinant ROCK1 expressed in Sf9 cells | 18800763 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of RSK1 | 18800763 |
| LNCaP | IC50 | = | 2890.0 | nM | 5.54 | Antiproliferative activity against human LNCaP cells | 18800763 |
| BT-474 | IC50 | = | 14200.0 | nM | 4.85 | Antiproliferative activity against human BT474 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 | 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 |
| 18800763 | 10.1021/jm8004527 | Ribosomal protein S6 kinase alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine