Compound Detail
CHEMBL3338839
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Basic Information
| ChEMBL ID | CHEMBL3338839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMLKJSOWCKBKLX-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
1.98
ALogP
6
HBA
2
HBD
82.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 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 | 7.44 | 7.44 | 36.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Protein kinase C eta type CHEMBL3616 | IC50 | 6.29 | 6.29 | 507.0 | 1 |
| Protein kinase C theta type CHEMBL3920 | IC50 | 6.11 | 6.11 | 785.0 | 1 |
| Serine/threonine-protein kinase N2 CHEMBL3032 | IC50 | 6.01 | 6.01 | 974.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5302.08 | ng.hr.mL-1 | Mus musculus |
| AUC | 997.45 | ng.hr.mL-1 | Mus musculus |
| AUC | 100.08 | ng.hr.mL-1 | Mus musculus |
| AUC | 123.27 | 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 | = | 36.0 | nM | 7.44 | Inhibition of ROCK-1 (unknown origin) | 25248678 |
| PBMC | IC50 | = | 93.0 | nM | 7.03 | Antimigratory activity against human PBMC assessed as inhibition of MCP1-induced... | 25248678 |
| Protein kinase C eta type | IC50 | = | 507.0 | nM | 6.29 | Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation a... | 25248678 |
| Protein kinase C theta type | IC50 | = | 785.0 | nM | 6.11 | Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation... | 25248678 |
| Serine/threonine-protein kinase N2 | IC50 | = | 974.0 | nM | 6.01 | 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 | Lung | 6 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Plasma | 6 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | Mus musculus | 4 |
| 25248678 | 10.1016/j.bmcl.2014.09.002 | ADMET | 3 |
| 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