Compound Detail
CHEMBL5402920
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Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2cc(C#N)ccc21
Basic Information
| ChEMBL ID | CHEMBL5402920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFGAEPAEOOTMIR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
4.51
ALogP
7
HBA
0
HBD
95.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol kinase alpha CHEMBL4105787 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Raji CHEMBL614628 | IC50 | 6.92 | 6.905 | 120.0 | 2 |
| Diacylglycerol kinase iota CHEMBL5465280 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Diacylglycerol kinase zeta CHEMBL4105942 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol kinase alpha | IC50 | = | 34.0 | nM | 7.47 | Inhibition of human DGK alpha using 1, 2-Dilauroyl-sn-glycerol as substrate by A... | 37465293 |
| Raji | IC50 | = | 120.0 | nM | 6.92 | Cytotoxicity against PD-1 negative human Raji cells measured after 24 hrs by Cel... | 37465293 |
| Raji | IC50 | = | 130.0 | nM | 6.89 | Cytotoxicity against PD-1 positive human Raji cells measured after 24 hrs by Cel... | 37465293 |
| Diacylglycerol kinase iota | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of human DGK iota using 1, 2-Dilauroyl-sn-glycerol as substrate by AD... | 37465293 |
| Diacylglycerol kinase zeta | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human DGK zeta using 1, 2-Dilauroyl-sn-glycerol as substrate by AD... | 37465293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37465293 | 10.1021/acsmedchemlett.3c00063 | ADMET | 2 |
| 37465293 | 10.1021/acsmedchemlett.3c00063 | Raji | 2 |
| 37465293 | 10.1021/acsmedchemlett.3c00063 | Diacylglycerol kinase alpha | 1 |
| 37465293 | 10.1021/acsmedchemlett.3c00063 | Diacylglycerol kinase zeta | 1 |
| 37465293 | 10.1021/acsmedchemlett.3c00063 | Diacylglycerol kinase iota | 1 |
Data from ChEMBL 36 via Core Engine