Compound Detail
CHEMBL3754537
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CN(O)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3754537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBQCKUSJPCRGDL-JBYJGCOVSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
485.8
MW (Da)
7.00
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | EC50 | 5.41 | 5.41 | 3900.0 | 1 |
| FaDu CHEMBL612250 | EC50 | 5.24 | 5.24 | 5800.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.08 | 5.08 | 8300.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.06 | 5.06 | 8700.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.01 | 5.01 | 9800.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.96 | 4.96 | 11100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.94 | 4.94 | 11600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 3900.0 | nM | 5.41 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 26750249 |
| FaDu | EC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human FADU cells after 96 hrs by SRB assay | 26750249 |
| MCF7 | EC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 26750249 |
| HT-29 | EC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 26750249 |
| A549 | EC50 | = | 9800.0 | nM | 5.01 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 26750249 |
| ADMET | EC50 | = | 11100.0 | nM | 4.96 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 26750249 |
| NON-PROTEIN TARGET | EC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 26750249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26750249 | 10.1016/j.bmcl.2015.12.064 | NON-PROTEIN TARGET | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | A549 | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | A2780 | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | FaDu | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | HT-29 | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | MCF7 | 1 |
| 26750249 | 10.1016/j.bmcl.2015.12.064 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine