Compound Detail
CHEMBL3361170
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CC(C)c1ccc2c(c1)/C(=N\O)C[C@H]1[C@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3Cl)CCC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL3361170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXWOVYIMTNZQHR-OZVICKBXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
586.2
MW (Da)
7.48
ALogP
4
HBA
3
HBD
90.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MGC-803 CHEMBL3706566 | IC50 | 4.65 | 4.65 | 22360.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.64 | 4.64 | 22810.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.44 | 4.44 | 36450.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.34 | 4.34 | 45890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MGC-803 | IC50 | = | 22360.0 | nM | 4.65 | Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay | 25462253 |
| HeLa | IC50 | = | 22810.0 | nM | 4.64 | Cytotoxicity against human HeLa cells after 48 hrs by MTT assay | 25462253 |
| NCI-H460 | IC50 | = | 36450.0 | nM | 4.44 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 25462253 |
| NON-PROTEIN TARGET | IC50 | = | 45890.0 | nM | 4.34 | Cytotoxicity against human HL7702 cells after 48 hrs by MTT assay | 25462253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25462253 | 10.1016/j.ejmech.2014.10.060 | MGC-803 | 1 |
| 25462253 | 10.1016/j.ejmech.2014.10.060 | NCI-H460 | 1 |
| 25462253 | 10.1016/j.ejmech.2014.10.060 | HeLa | 1 |
| 25462253 | 10.1016/j.ejmech.2014.10.060 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine