Compound Detail
CHEMBL4646995
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Basic Information
| ChEMBL ID | CHEMBL4646995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWKHZFAYBPSEGP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
3.65
ALogP
4
HBA
3
HBD
63.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C zeta type CHEMBL3438 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Serine/threonine-protein kinase D2 CHEMBL4900 | IC50 | 6.61 | 6.61 | 246.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 38.91 | ng.hr.mL-1 | Mus musculus |
| Cmax | 30.0 | nM | Mus musculus |
| T1/2 | 3.4 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C zeta type | IC50 | = | 0.5 | nM | 9.3 | Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and... | 32551607 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of PKA (unknown origin) | 32551607 |
| Serine/threonine-protein kinase D2 | IC50 | = | 246.0 | nM | 6.61 | Inhibition of PKD2 (unknown origin) | 32551607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32551607 | 10.1021/acs.jmedchem.0c00449 | ADMET | 4 |
| 32551607 | 10.1021/acs.jmedchem.0c00449 | Unchecked | 3 |
| 32551607 | 10.1021/acs.jmedchem.0c00449 | Protein kinase C zeta type | 1 |
| 32551607 | 10.1021/acs.jmedchem.0c00449 | Serine/threonine-protein kinase D2 | 1 |
Data from ChEMBL 36 via Core Engine