Compound Detail
CHEMBL3338840
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Basic Information
| ChEMBL ID | CHEMBL3338840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDSJJFGKRCBYRH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
2.58
ALogP
5
HBA
2
HBD
69.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.93 | 6.93 | 117.0 | 1 |
| Serine/threonine-protein kinase N2 CHEMBL3032 | IC50 | 6.0 | 6.0 | 995.0 | 1 |
| Serine/threonine-protein kinase N1 CHEMBL3384 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3076.02 | ng.hr.mL-1 | Mus musculus |
| AUC | 1955.97 | ng.hr.mL-1 | Mus musculus |
| AUC | 219.72 | ng.hr.mL-1 | Mus musculus |
| AUC | 212.12 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as... | 25248678 |
| Rho-associated protein kinase 1 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of ROCK-1 (unknown origin) | 25248678 |
| PBMC | IC50 | = | 117.0 | nM | 6.93 | Antimigratory activity against human PBMC assessed as inhibition of MCP1-induced... | 25248678 |
| Serine/threonine-protein kinase N1 | IC50 | = | 990.0 | nM | 6.0 | Inhibition of PKN-1 (unknown origin) | 25248678 |
| Serine/threonine-protein kinase N2 | IC50 | = | 995.0 | nM | 6.0 | Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mi... | 25248678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25248678 | 10.1016/j.bmcl.2014.09.002 | ADMET | 3 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Lung | 2 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Plasma | 2 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Rho-associated protein kinase 1 | 1 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Rho-associated protein kinase 2 | 1 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Serine/threonine-protein kinase N1 | 1 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Serine/threonine-protein kinase N2 | 1 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Protein kinase C eta type | 1 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Protein kinase C theta type | 1 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine