Compound Detail
CHEMBL3586224
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C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CCC#N
Basic Information
| ChEMBL ID | CHEMBL3586224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LVBDGGXLIHFYBH-GXPQFBBNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
437.7
MW (Da)
7.94
ALogP
2
HBA
0
HBD
33.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | EC50 | 4.67 | 4.67 | 21500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.59 | 4.59 | 25700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | EC50 | = | 21500.0 | nM | 4.67 | Cytotoxicity against human A549 cells by SRB assay | 26007303 |
| NON-PROTEIN TARGET | EC50 | = | 25700.0 | nM | 4.59 | Cytotoxicity against human 518A2 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 | 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