Compound Detail
CHEMBL4169749
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CC(=O)[C@@H]1CC[C@]2(C(=O)NCCN3CCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4169749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQAONOGEGVBGFK-KNGBOHGISA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
554.9
MW (Da)
6.23
ALogP
4
HBA
2
HBD
69.6
PSA (Ų)
0.42
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.64 | 5.64 | 2300.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | EC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay | 29197730 |
| A2780 | EC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 29197730 |
| A549 | EC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 29197730 |
| 518A2 | EC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 29197730 |
| HT-29 | EC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 29197730 |
| NIH3T3 | EC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay | 29197730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29197730 | 10.1016/j.ejmech.2017.11.046 | A2780 | 8 |
| 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