Compound Detail
CHEMBL185931
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CCCCCCCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)C(C)OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL185931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJXCMWIXKXYBMH-IUHHBDENSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
719.9
MW (Da)
2.41
ALogP
9
HBA
2
HBD
173.9
PSA (Ų)
0.12
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.52 | 7.4367 | 30.3 | 3 |
| Mus musculus CHEMBL375 | IC50 | 7.48 | 7.48 | 32.8 | 1 |
| N1E-115 CHEMBL612553 | IC50 | 7.45 | 7.45 | 35.9 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.41 | 7.41 | 39.4 | 1 |
| EL4 CHEMBL614293 | IC50 | 7.34 | 7.34 | 45.6 | 1 |
| P388 CHEMBL389 | IC50 | 7.18 | 7.18 | 66.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 30.3 | nM | 7.52 | Cytotoxicity against mouse PMA ionomycin-stimulated lymphocytes | 15993592 |
| Mus musculus | IC50 | = | 32.8 | nM | 7.48 | Cytotoxicity against mouse mixed lymphocyte reaction | 15993592 |
| N1E-115 | IC50 | = | 35.9 | nM | 7.45 | Cytotoxicity against N1E-115 cell line (mouse neuroblastoma cells) | 15993592 |
| NON-PROTEIN TARGET | IC50 | = | 36.7 | nM | 7.43 | Cytotoxicity against BAE cell line (bovine aortic endothelial cells) | 15993592 |
| Jurkat | IC50 | = | 39.4 | nM | 7.41 | Cytotoxicity against Jurkat cell line (human T-cell leukemia cells) | 15993592 |
| NON-PROTEIN TARGET | IC50 | = | 43.4 | nM | 7.36 | Cytotoxicity against C2C12 cell line (mouse myoblast cells) | 15993592 |
| EL4 | IC50 | = | 45.6 | nM | 7.34 | Cytotoxicity against mouse thymoma cells (EL-4 cell lines) | 15993592 |
| P388 | IC50 | = | 66.7 | nM | 7.18 | Cytotoxicity against P-388 cell line (mouse T-cell leukemia cells) | 15993592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15993592 | 10.1016/j.bmcl.2005.06.020 | NON-PROTEIN TARGET | 3 |
| 15993592 | 10.1016/j.bmcl.2005.06.020 | N1E-115 | 1 |
| 15993592 | 10.1016/j.bmcl.2005.06.020 | Mus musculus | 1 |
| 15993592 | 10.1016/j.bmcl.2005.06.020 | EL4 | 1 |
| 15993592 | 10.1016/j.bmcl.2005.06.020 | Jurkat | 1 |
| 15993592 | 10.1016/j.bmcl.2005.06.020 | P388 | 1 |
Data from ChEMBL 36 via Core Engine