Compound Detail
CHEMBL3943147
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CN(C)c1ccc(C(F)(F)F)c(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(N)CC3)n2)n1
Basic Information
| ChEMBL ID | CHEMBL3943147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHOMUDQDZZWLSZ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
2.78
ALogP
9
HBA
3
HBD
139.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.89
EC50 1 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C alpha type CHEMBL299 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| Protein kinase C theta type CHEMBL3920 | IC50 | 9.06 | 9.055 | 0.9 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.18 | 7.18 | 66.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C alpha type | IC50 | = | 0.13 | nM | 9.89 | In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... | - |
| Protein kinase C theta type | IC50 | = | 0.87 | nM | 9.06 | In Vitro Inhibition Activity Assay: The compounds of formula I were tested for t... | - |
| Protein kinase C theta type | IC50 | = | 0.9 | nM | 9.05 | Inhibition of PKCtheta (unknown origin) incubated for 15 mins in presence of 33P... | 38198520 |
| Unchecked | EC50 | = | 66.0 | nM | 7.18 | Antiproliferative activity against human 92-1 cells incubated for 72 hrs by micr... | 38198520 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 95.0 | nM | 7.02 | Inhibition of FLT3 (unknown origin) | 38198520 |
| Glycogen synthase kinase-3 beta | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of GSK3beta (unknown origin) | 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 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 38198520 | 10.1021/acs.jmedchem.3c02002 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine