Compound Detail
CHEMBL5619123
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
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)NCCCCCCCNC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)N1C(=O)CCl
Basic Information
| ChEMBL ID | CHEMBL5619123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMCDISFWEZRXRB-BPDVIEEGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
715.3
MW (Da)
6.83
ALogP
5
HBA
3
HBD
120.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| 786-0 CHEMBL613102 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| OS-RC-2 CHEMBL2366188 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 24.0 | nM | 7.62 | Antiproliferative activity against human HT-1080 cells assessed as inhibition of... | 39094276 |
| MDA-MB-231 | IC50 | = | 32.0 | nM | 7.5 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 39094276 |
| 786-0 | IC50 | = | 46.0 | nM | 7.34 | Antiproliferative activity against human 786-0 cells assessed as inhibition of c... | 39094276 |
| OS-RC-2 | IC50 | = | 72.0 | nM | 7.14 | Antiproliferative activity against human OS-RC-2 cells assessed as inhibition of... | 39094276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39094276 | 10.1016/j.ejmech.2024.116719 | Unchecked | 12 |
| 39094276 | 10.1016/j.ejmech.2024.116719 | HT-1080 | 5 |
| 39094276 | 10.1016/j.ejmech.2024.116719 | MDA-MB-231 | 2 |
| 39094276 | 10.1016/j.ejmech.2024.116719 | 786-0 | 1 |
| 39094276 | 10.1016/j.ejmech.2024.116719 | OS-RC-2 | 1 |
Data from ChEMBL 36 via Core Engine