Compound Detail
CHEMBL599163
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Basic Information
| ChEMBL ID | CHEMBL599163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMYLYHGYASWELD-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
354.5
MW (Da)
1.25
ALogP
7
HBA
1
HBD
68.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.41
EC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.41 | 7.26 | 39.0 | 2 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.52 | 6.38 | 300.0 | 2 |
| Rho-associated protein kinase 2 CHEMBL2973 | EC50 | 6.17 | 6.17 | 680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of truncated ROCK-2 (unknown origin) after 60 mins by IMAP assay | 24684843 |
| Rho-associated protein kinase 2 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human recombinant ROCK2 | 20022494 |
| Rho-associated protein kinase 1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human recombinant ROCK1 | 20022494 |
| Rho-associated protein kinase 1 | IC50 | = | 570.0 | nM | 6.24 | Inhibition of truncated ROCK-1 (unknown origin) | 24684843 |
| Rho-associated protein kinase 2 | EC50 | = | 680.0 | nM | 6.17 | Inhibition of ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance... | 24684843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24684843 | 10.1016/j.bmcl.2014.03.017 | Rho-associated protein kinase 2 | 3 |
| 24684843 | 10.1016/j.bmcl.2014.03.017 | Cynomolgus monkey | 2 |
| 20022494 | 10.1016/j.bmcl.2009.12.012 | Rho-associated protein kinase 1 | 1 |
| 20022494 | 10.1016/j.bmcl.2009.12.012 | Rho-associated protein kinase 2 | 1 |
| 20022494 | 10.1016/j.bmcl.2009.12.012 | Cytochrome P450 1A2 | 1 |
| 20022494 | 10.1016/j.bmcl.2009.12.012 | Cytochrome P450 2B6 | 1 |
| 20022494 | 10.1016/j.bmcl.2009.12.012 | Cytochrome P450 2C8 | 1 |
| 20022494 | 10.1016/j.bmcl.2009.12.012 | Cytochrome P450 2C19 | 1 |
| 20022494 | 10.1016/j.bmcl.2009.12.012 | Cytochrome P450 2D6 | 1 |
| 20022494 | 10.1016/j.bmcl.2009.12.012 | Cytochrome P450 3A4 | 1 |
| 20022494 | 10.1016/j.bmcl.2009.12.012 | Liver microsomes | 1 |
| 24684843 | 10.1016/j.bmcl.2014.03.017 | Rho-associated protein kinase 1 | 1 |
| 24684843 | 10.1016/j.bmcl.2014.03.017 | Unchecked | 1 |
| 24684843 | 10.1016/j.bmcl.2014.03.017 | ADMET | 1 |
| 24684843 | 10.1016/j.bmcl.2014.03.017 | Cavia porcellus | 1 |
| 24684843 | 10.1016/j.bmcl.2014.03.017 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine