Compound Detail
CHEMBL5908132
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CCC(c1ccc(OC(F)(F)F)cc1)N1C[C@H](C)N(c2nc(=O)n(C)c3ccc(C#N)nc23)C[C@H]1CC
Basic Information
| ChEMBL ID | CHEMBL5908132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNRXYWATHQAJQJ-FZWXSHBKSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
4.54
ALogP
8
HBA
0
HBD
87.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.82 | 7.545 | 15.0 | 2 |
| Diacylglycerol kinase alpha CHEMBL4105787 | IC50 | 7.01 | 6.25 | 97.0 | 2 |
| Diacylglycerol kinase zeta CHEMBL4105942 | IC50 | 6.8 | 6.24 | 160.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Unchecked | IC50 | = | 54.0 | nM | 7.27 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Diacylglycerol kinase alpha | IC50 | = | 97.0 | nM | 7.01 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Diacylglycerol kinase zeta | IC50 | = | 160.0 | nM | 6.8 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Diacylglycerol kinase zeta | IC50 | = | 2090.0 | nM | 5.68 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Diacylglycerol kinase alpha | IC50 | = | 3220.0 | nM | 5.49 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
Data from ChEMBL 36 via Core Engine