Compound Detail
CHEMBL5979768
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CC[C@@H]1CN(c2nc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1C(c1ccc(OC(F)(F)F)cc1)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL5979768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSORAHGOFUGSSD-ZSFYKYPJSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
4.57
ALogP
9
HBA
0
HBD
100.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.775 | 16.0 | 2 |
| Diacylglycerol kinase zeta CHEMBL4105942 | IC50 | 7.07 | 6.63 | 86.0 | 3 |
| Diacylglycerol kinase alpha CHEMBL4105787 | IC50 | 6.82 | 6.76 | 150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Unchecked | IC50 | = | 18.0 | nM | 7.75 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Diacylglycerol kinase zeta | IC50 | = | 86.0 | nM | 7.07 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Diacylglycerol kinase alpha | IC50 | = | 150.0 | nM | 6.82 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Diacylglycerol kinase alpha | IC50 | = | 200.0 | nM | 6.7 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Diacylglycerol kinase zeta | IC50 | = | 290.0 | nM | 6.54 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
| Diacylglycerol kinase zeta | IC50 | = | 520.0 | nM | 6.28 | In Vitro DGK Inhibition Assay: The reactions were carried out in 50 mM MOPS pH 7... | - |
Data from ChEMBL 36 via Core Engine