Compound Detail
CHEMBL3617237
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COc1ccc(C(=O)NC[C@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)cc1
Basic Information
| ChEMBL ID | CHEMBL3617237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBWOJMGOAQBWNS-RZDMPUFOSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
6.26
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.04 | 5.04 | 9100.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.98 | 4.98 | 10400.0 | 1 |
| SW-1736 CHEMBL614773 | EC50 | 4.95 | 4.95 | 11200.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 4.76 | 4.76 | 17300.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.64 | 4.64 | 22800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| A2780 | EC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| HT-29 | EC50 | = | 10400.0 | nM | 4.98 | Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| SW-1736 | EC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against human SW1736 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| FaDu | EC50 | = | 17300.0 | nM | 4.76 | Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine-B assay | 30056282 |
| NIH3T3 | EC50 | = | 22800.0 | nM | 4.64 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay | 30056282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26241873 | 10.1016/j.ejmech.2015.07.034 | MDA-MB-231 | 1 |
| 26241873 | 10.1016/j.ejmech.2015.07.034 | NON-PROTEIN TARGET | 1 |
| 26241873 | 10.1016/j.ejmech.2015.07.034 | MCF7 | 1 |
| 26241873 | 10.1016/j.ejmech.2015.07.034 | HEK293 | 1 |
| 26241873 | 10.1016/j.ejmech.2015.07.034 | HepG2 | 1 |
| 30056282 | 10.1016/j.ejmech.2018.07.051 | Unchecked | 1 |
| 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