Compound Detail
CHEMBL3950697
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Basic Information
| ChEMBL ID | CHEMBL3950697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFGWNLDQFLAEHP-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
408.4
MW (Da)
1.83
ALogP
8
HBA
3
HBD
135.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
EC50 2 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C alpha type CHEMBL299 | IC50 | 9.52 | 9.5 | 0.3 | 2 |
| Protein kinase C theta type CHEMBL3920 | IC50 | 8.82 | 8.82 | 1.5 | 2 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | EC50 | 7.39 | 7.39 | 41.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.11 | 6.11 | 780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C alpha type | IC50 | = | 0.3 | nM | 9.52 | Inhibition of PKCalpha (unknown origin) incubated for 15 mins in presence of 33P... | 38198520 |
| Protein kinase C alpha type | IC50 | = | 0.33 | nM | 9.48 | In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... | - |
| Protein kinase C theta type | IC50 | = | 1.5 | nM | 8.82 | In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... | - |
| Protein kinase C theta type | IC50 | = | 1.5 | nM | 8.82 | Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P... | 38198520 |
| 5-hydroxytryptamine receptor 2B | EC50 | = | 41.0 | nM | 7.39 | Agonist activity at 5HT2B (unknown origin) | 38198520 |
| Unchecked | EC50 | = | 780.0 | nM | 6.11 | Antiproliferative activity against human 92-1 cells incubated for 72 hrs by micr... | 38198520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38198520 | 10.1021/acs.jmedchem.3c02002 | Protein kinase C alpha type | 1 |
| 38198520 | 10.1021/acs.jmedchem.3c02002 | Protein kinase C theta type | 1 |
| 38198520 | 10.1021/acs.jmedchem.3c02002 | Unchecked | 1 |
| 38198520 | 10.1021/acs.jmedchem.3c02002 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine