Compound Detail
CHEMBL5408449
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Cn1c(=O)c([N+](=O)[O-])c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL5408449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIVOLEKHEMYRBO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.36
ALogP
6
HBA
0
HBD
71.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Diacylglycerol kinase alpha CHEMBL4105787 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Diacylglycerol kinase gamma CHEMBL1075157 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Raji CHEMBL614628 | IC50 | 5.62 | 5.56 | 2400.0 | 2 |
| Diacylglycerol kinase beta CHEMBL4105755 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Diacylglycerol kinase alpha | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human DGK alpha using 1, 2-Dilauroyl-sn-glycerol as substrate by A... | 37465293 |
| Diacylglycerol kinase gamma | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of human DGK gamma using 1, 2-Dilauroyl-sn-glycerol as substrate by A... | 37465293 |
| Raji | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against PD-1 negative human Raji cells measured after 24 hrs by Cel... | 37465293 |
| Diacylglycerol kinase beta | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human DGK beta using 1, 2-Dilauroyl-sn-glycerol as substrate by AD... | 37465293 |
| Raji | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against PD-1 positive human Raji cells measured after 24 hrs by Cel... | 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 | Unchecked | 2 |
| 37465293 | 10.1021/acsmedchemlett.3c00063 | Diacylglycerol kinase alpha | 1 |
| 37465293 | 10.1021/acsmedchemlett.3c00063 | Diacylglycerol kinase beta | 1 |
| 37465293 | 10.1021/acsmedchemlett.3c00063 | Diacylglycerol kinase gamma | 1 |
| 37465293 | 10.1021/acsmedchemlett.3c00063 | Diacylglycerol kinase kappa | 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