Compound Detail
CHEMBL583224
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
C=C(C)[C@@H]1CC[C@]2(C(N)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL583224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUWODHNJOGREGP-FZFNOLFKSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
455.7
MW (Da)
6.49
ALogP
2
HBA
2
HBD
63.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | EC50 | 5.09 | 5.09 | 8200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.0 | 5.0 | 9900.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.99 | 4.99 | 10200.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.97 | 4.97 | 10700.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.97 | 4.97 | 10700.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.95 | 4.95 | 11200.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.8 | 4.8 | 15700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | EC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 26547057 |
| NON-PROTEIN TARGET | EC50 | = | 9900.0 | nM | 5.0 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 26547057 |
| HT-29 | EC50 | = | 10200.0 | nM | 4.99 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 26547057 |
| MCF7 | EC50 | = | 10700.0 | nM | 4.97 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 26547057 |
| ADMET | EC50 | = | 10700.0 | nM | 4.97 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 26547057 |
| HeLa | EC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against human HeLa cells after 96 hrs by SRB assay | 26547057 |
| A2780 | EC50 | = | 15700.0 | nM | 4.8 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 26547057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19911773 | 10.1021/jm900872z | G-protein coupled bile acid receptor 1 | 2 |
| 19911773 | 10.1021/jm900872z | Bile acid receptor | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | NON-PROTEIN TARGET | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | A2780 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | A549 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | MCF7 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | ADMET | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | HT-29 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine