Compound Detail
CHEMBL375312
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Basic Information
| ChEMBL ID | CHEMBL375312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLIIUAHHAZEXEX-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
432.4
MW (Da)
4.24
ALogP
3
HBA
3
HBD
86.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.2 | 7.2 | 63.0 | 2 |
| Thoracic aorta CHEMBL2367449 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Ribosomal protein S6 kinase alpha-1 CHEMBL2553 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Ribosomal protein S6 kinase beta-1 CHEMBL4501 | IC50 | 5.71 | 5.71 | 1940.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3619.5 | nM | Rattus norvegicus |
| F | 61.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM | 17201405 |
| Rho-associated protein kinase 1 | IC50 | = | 14.0 | nM | 7.85 | Affinity Biochemical interaction (Scintillation Proximity Assay (SPA)) EUB000013... | - |
| Rho-associated protein kinase 2 | IC50 | = | 63.0 | nM | 7.2 | Affinity Biochemical interaction (Enzymatic inhibition assay (100 µM ATP)) EUB00... | - |
| Rho-associated protein kinase 2 | IC50 | = | 63.0 | nM | 7.2 | Inhibition of His6-tagged ROCK2 (2 to 543 residues) (unknown origin) using pepti... | 19740074 |
| Thoracic aorta | IC50 | = | 190.0 | nM | 6.72 | Dilatory activity against phenylephrine-induced contraction of Sprague-Dawley ra... | 17201405 |
| Ribosomal protein S6 kinase alpha-1 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of RSK1 | 17201405 |
| Ribosomal protein S6 kinase beta-1 | IC50 | = | 1940.0 | nM | 5.71 | Inhibition of p70S6K | 17201405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | U2OS | 340 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 340 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 339 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| 17201405 | 10.1021/jm0609014 | Rattus norvegicus | 12 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5724696 | U2OS | 8 |
| 19740074 | 10.1042/bj20091035 | Leucine-rich repeat serine/threonine-protein kinase 2 | 8 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 19740074 | 10.1042/bj20091035 | Rho-associated protein kinase 2 | 4 |
| 19740074 | 10.1042/bj20091035 | Unchecked | 3 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 19740074 | 10.1042/bj20091035 | Ribosomal protein S6 kinase alpha-5 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL5060014 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL3988181 | Unchecked | 1 |
| 17201405 | 10.1021/jm0609014 | Ribosomal protein S6 kinase beta-1 | 1 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine