Compound Detail
CHEMBL80209
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(=N/O)[C@@H]1CC[C@]2(C(=O)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 | CHEMBL80209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRFULNFRQXSHLO-LSXLGBCRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
473.7
MW (Da)
6.36
ALogP
4
HBA
3
HBD
90.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.28 | 4.28 | 52230.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.27 | 4.27 | 53670.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 4.26 | 4.26 | 54430.0 | 1 |
| 8505C CHEMBL1075387 | IC50 | 4.25 | 4.25 | 55930.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.2 | 4.2 | 63170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 52230.0 | nM | 4.28 | Cytotoxicity against human MCF7 cells assessed as cell viability after 96 hrs by... | 23973824 |
| A549 | IC50 | = | 53670.0 | nM | 4.27 | Cytotoxicity against human A549 cells assessed as cell viability after 96 hrs by... | 23973824 |
| A2780 | IC50 | = | 54430.0 | nM | 4.26 | Cytotoxicity against human A2780 cells assessed as cell viability after 96 hrs b... | 23973824 |
| 8505C | IC50 | = | 55930.0 | nM | 4.25 | Cytotoxicity against human 8505C cells assessed as cell viability after 96 hrs b... | 23973824 |
| NON-PROTEIN TARGET | IC50 | = | 63170.0 | nM | 4.2 | Cytotoxicity against human 518A2 cells assessed as cell viability after 96 hrs b... | 23973824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11527742 | 10.1016/s0960-894x(01)00460-7 | SK-MEL-2 | 2 |
| 11527742 | 10.1016/s0960-894x(01)00460-7 | HCT-116 | 1 |
| 11527742 | 10.1016/s0960-894x(01)00460-7 | M14 | 1 |
| 11527742 | 10.1016/s0960-894x(01)00460-7 | UACC-257 | 1 |
| 11527742 | 10.1016/s0960-894x(01)00460-7 | PC-3 | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | A2780 | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | 8505C | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | NON-PROTEIN TARGET | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | MCF7 | 1 |
| 23973824 | 10.1016/j.ejmech.2013.07.012 | A549 | 1 |
Data from ChEMBL 36 via Core Engine