Compound Detail
CHEMBL4213984
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Basic Information
| ChEMBL ID | CHEMBL4213984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFUHKEPWGZUNBG-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
4.18
ALogP
5
HBA
2
HBD
67.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C zeta type CHEMBL3438 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Protein kinase C iota type CHEMBL2598 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.5 | mL.min-1.g-1 | Mus musculus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.5333 | hr | Mus musculus |
| T1/2 | 1.117 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C zeta type | IC50 | = | 10.0 | nM | 8.0 | Inhibition of full-length N-terminal GST-fused human PKC-zeta expressed in bacul... | 29688013 |
| Protein kinase C iota type | IC50 | = | 48.0 | nM | 7.32 | Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in bacul... | 29688013 |
| Protein kinase C alpha type | IC50 | = | 280.0 | nM | 6.55 | Inhibition of full-length N-terminal GST-fused human PKC-alpha expressed in bacu... | 29688013 |
| Protein kinase C epsilon type | IC50 | = | 560.0 | nM | 6.25 | Inhibition of full-length N-terminal GST-fused human PKC-epsilon expressed in ba... | 29688013 |
| Cytochrome P450 3A4 | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of CYP3A4 (unknown origin) | 29688013 |
| Cytochrome P450 2D6 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of CYP2D6 (unknown origin) | 29688013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29688013 | 10.1021/acs.jmedchem.8b00060 | ADMET | 5 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | Protein kinase C epsilon type | 2 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | No relevant target | 2 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | Unchecked | 2 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | Protein kinase C iota type | 1 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | Protein kinase C alpha type | 1 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | Protein kinase C zeta type | 1 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | Huh-7 | 1 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | Cytochrome P450 3A4 | 1 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | Cytochrome P450 2D6 | 1 |
| 29688013 | 10.1021/acs.jmedchem.8b00060 | Cyclin-dependent kinase 7 | 1 |
Data from ChEMBL 36 via Core Engine