Compound Detail
CHEMBL1643361
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Basic Information
| ChEMBL ID | CHEMBL1643361 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACQAMOITEMIUTC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
277.4
MW (Da)
3.15
ALogP
3
HBA
2
HBD
50.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Ki 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | Ki | 7.2 | 7.2 | 63.1 | 1 |
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 5.89 | 5.89 | 1288.2 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 5.89 | 5.89 | 1288.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | Ki | = | 63.1 | nM | 7.2 | Inhibition of ROCK-1 | 21145740 |
| Rho-associated protein kinase 1 | IC50 | = | 1288.25 | nM | 5.89 | Inhibition of ROCK-1 by Immobilized metal ion affinity-based fluorescence polari... | 21145740 |
| Rho-associated protein kinase 2 | IC50 | = | 1288.25 | nM | 5.89 | Inhibition of ROCK-2 by Immobilized metal ion affinity-based fluorescence polari... | 21145740 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 3162.28 | nM | 5.5 | Displacement of [3H]dofetilide from human ERG | 21145740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21145740 | 10.1016/j.bmcl.2010.11.060 | Rho-associated protein kinase 1 | 2 |
| 21145740 | 10.1016/j.bmcl.2010.11.060 | Rho-associated protein kinase 2 | 1 |
| 21145740 | 10.1016/j.bmcl.2010.11.060 | C-C motif chemokine 2 | 1 |
| 21145740 | 10.1016/j.bmcl.2010.11.060 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine