Compound Detail
CHEMBL3338605
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](NC)C(C)(C)c1ccc(Br)cc1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3338605 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPKHQQRAPCRMIM-SDOHQOBWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
4.84
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| KB CHEMBL398 | IC50 | 6.76 | 6.76 | 172.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.17 | 4.17 | 66900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte... | 25442315 |
| KB | IC50 | = | 172.0 | nM | 6.76 | Cytotoxicity against human KB cells assessed as reduction in cell growth after 3... | 25442315 |
| NON-PROTEIN TARGET | IC50 | = | 66900.0 | nM | 4.17 | Cytotoxicity against human Lu cells assessed as reduction in cell growth after 3... | 25442315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25442315 | 10.1016/j.bmcl.2014.09.065 | HepG2 | 1 |
| 25442315 | 10.1016/j.bmcl.2014.09.065 | KB | 1 |
| 25442315 | 10.1016/j.bmcl.2014.09.065 | NON-PROTEIN TARGET | 1 |
| 25442315 | 10.1016/j.bmcl.2014.09.065 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine