Compound Detail
CHEMBL3338838
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Basic Information
| ChEMBL ID | CHEMBL3338838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTOPXBFSXASLNA-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
333.4
MW (Da)
2.72
ALogP
6
HBA
3
HBD
105.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 2 CHEMBL2973 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 6.83 | 6.83 | 147.0 | 1 |
| Serine/threonine-protein kinase N1 CHEMBL3384 | IC50 | 6.26 | 6.26 | 547.0 | 1 |
| Protein kinase C eta type CHEMBL3616 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| Serine/threonine-protein kinase N2 CHEMBL3032 | IC50 | 6.13 | 6.13 | 742.0 | 1 |
| Protein kinase C theta type CHEMBL3920 | IC50 | 6.0 | 6.0 | 995.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 2 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human recombinant ROCK-2 using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as... | 25248678 |
| Rho-associated protein kinase 1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of ROCK-1 (unknown origin) | 25248678 |
| PBMC | IC50 | = | 147.0 | nM | 6.83 | Antimigratory activity against human PBMC assessed as inhibition of MCP1-induced... | 25248678 |
| Serine/threonine-protein kinase N1 | IC50 | = | 547.0 | nM | 6.26 | Inhibition of PKN-1 (unknown origin) | 25248678 |
| Protein kinase C eta type | IC50 | = | 660.0 | nM | 6.18 | Inhibition of human recombinant PKC-eta after 60 mins by 33P-ATP incorporation a... | 25248678 |
| Serine/threonine-protein kinase N2 | IC50 | = | 742.0 | nM | 6.13 | Inhibition of human recombinant PKN-2 using AKRRRLSSLRA as substrate after 40 mi... | 25248678 |
| Protein kinase C theta type | IC50 | = | 995.0 | nM | 6.0 | Inhibition of human recombinant PKC-theta after 60 mins by 33P-ATP incorporation... | 25248678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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