Compound Detail
CHEMBL4285689
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
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccc(O)cc3)CCC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL4285689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKBBKZCBIYFECR-DOEKTCAHSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
405.6
MW (Da)
5.96
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.66
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | EC50 | 5.16 | 5.16 | 6900.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.1 | 5.1 | 8000.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.07 | 5.07 | 8500.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.06 | 5.06 | 8700.0 | 1 |
| SW-1736 CHEMBL614773 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 4.85 | 4.85 | 14100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | EC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| MCF7 | EC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| HT-29 | EC50 | = | 8500.0 | nM | 5.07 | Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| A2780 | EC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| SW-1736 | EC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human SW1736 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| FaDu | EC50 | = | 14100.0 | nM | 4.85 | Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine-B assay | 30056282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30056282 | 10.1016/j.ejmech.2018.07.051 | NIH3T3 | 1 |
| 30056282 | 10.1016/j.ejmech.2018.07.051 | MCF7 | 1 |
| 30056282 | 10.1016/j.ejmech.2018.07.051 | A2780 | 1 |
| 30056282 | 10.1016/j.ejmech.2018.07.051 | FaDu | 1 |
| 30056282 | 10.1016/j.ejmech.2018.07.051 | HT-29 | 1 |
| 30056282 | 10.1016/j.ejmech.2018.07.051 | SW-1736 | 1 |
Data from ChEMBL 36 via Core Engine