Compound Detail
CHEMBL3913336
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Basic Information
| ChEMBL ID | CHEMBL3913336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHPZTIFVUUEGSN-CYBMUJFWSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
3.58
ALogP
4
HBA
2
HBD
76.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 9.52 | 9.295 | 0.3 | 2 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 9.05 | 9.0033 | 0.9 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide subst... | 32798651 |
| Rho-associated protein kinase 2 | IC50 | = | 0.85 | nM | 9.07 | In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ... | - |
| Rho-associated protein kinase 1 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH peptide subst... | 32798651 |
| Rho-associated protein kinase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of ROCK1 (unknown origin) | 26486225 |
| Rho-associated protein kinase 1 | IC50 | = | 1.11 | nM | 8.96 | In Vitro Assay: The effectiveness of compounds of the present invention as ROCK ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32798651 | 10.1016/j.bmcl.2020.127495 | ADMET | 1 |
| 32798651 | 10.1016/j.bmcl.2020.127495 | Rho-associated protein kinase 1 | 1 |
| 32798651 | 10.1016/j.bmcl.2020.127495 | Rho-associated protein kinase 2 | 1 |
| 26486225 | 10.1021/acs.jmedchem.5b00683 | Rho-associated protein kinase 2 | 1 |
| 26486225 | 10.1021/acs.jmedchem.5b00683 | Rho-associated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine