Compound Detail
CHEMBL4159428
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)=O)CC[C@]5(C(=O)NCCN5CCCC5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL4159428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXKGJGWRNJREOM-LYOFKBFXSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
596.9
MW (Da)
6.80
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | EC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29197730 |
| MCF7 | EC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29197730 |
| HT-29 | EC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29197730 |
| A549 | EC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 29197730 |
| 518A2 | EC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 29197730 |
| A2780 | EC50 | = | 4300.0 | nM | 5.37 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29197730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29197730 | 10.1016/j.ejmech.2017.11.046 | A2780 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | 518A2 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | HT-29 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | MCF7 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | A549 | 1 |
| 29197730 | 10.1016/j.ejmech.2017.11.046 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine