Compound Detail
CHEMBL3786826
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CC(C)(C)OC(=O)N1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)CC2c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3786826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTJAETLYRQBYHK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
4.02
ALogP
7
HBA
0
HBD
95.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.55 | 4.55 | 28390.0 | 1 |
| Bcap37 CHEMBL613842 | IC50 | 4.53 | 4.53 | 29670.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.44 | 4.44 | 36350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 28390.0 | nM | 4.55 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 26900656 |
| Bcap37 | IC50 | = | 29670.0 | nM | 4.53 | Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay | 26900656 |
| NON-PROTEIN TARGET | IC50 | = | 36350.0 | nM | 4.44 | Cytotoxicity against human PC3 cells after 48 hrs by MTT assay | 26900656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26900656 | 10.1016/j.ejmech.2016.02.009 | NON-PROTEIN TARGET | 2 |
| 26900656 | 10.1016/j.ejmech.2016.02.009 | HepG2 | 1 |
| 26900656 | 10.1016/j.ejmech.2016.02.009 | Bcap37 | 1 |
Data from ChEMBL 36 via Core Engine