Compound Detail
CHEMBL3586225
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CC1(C)CC[C@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@@H](N)C(C)(C)[C@@H]6CC[C@]54C)[C@H]2[C@H]1OC3
Basic Information
| ChEMBL ID | CHEMBL3586225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZVMDDLLMUHPNF-MTJQSADQSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
441.7
MW (Da)
7.20
ALogP
2
HBA
1
HBD
35.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | EC50 | 5.17 | 5.17 | 6800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.99 | 4.99 | 10200.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.9 | 4.9 | 12600.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 4.89 | 4.89 | 12900.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.82 | 4.82 | 15200.0 | 1 |
| 8505C CHEMBL1075387 | EC50 | 4.81 | 4.81 | 15500.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.8 | 4.8 | 15900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | EC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against human HT-29 cells by SRB assay | 26007303 |
| NON-PROTEIN TARGET | EC50 | = | 10200.0 | nM | 4.99 | Cytotoxicity against human 518A2 cells by SRB assay | 26007303 |
| A549 | EC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity against human A549 cells by SRB assay | 26007303 |
| A2780 | EC50 | = | 12900.0 | nM | 4.89 | Cytotoxicity against human A2780 cells by SRB assay | 26007303 |
| MCF7 | EC50 | = | 15200.0 | nM | 4.82 | Cytotoxicity against human MCF7 cells by SRB assay | 26007303 |
| 8505C | EC50 | = | 15500.0 | nM | 4.81 | Cytotoxicity against human 8505C cells by SRB assay | 26007303 |
| ADMET | EC50 | = | 15900.0 | nM | 4.8 | Cytotoxicity against mouse NIH/3T3 cells by SRB assay | 26007303 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26007303 | 10.1016/j.bmc.2015.05.015 | NON-PROTEIN TARGET | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | ADMET | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | HT-29 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | MCF7 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A549 | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | 8505C | 1 |
| 26007303 | 10.1016/j.bmc.2015.05.015 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine