Compound Detail
CHEMBL3740744
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C=C(C)[C@@H]1CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3740744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHQCTZHKSOQEOA-WKZPCIAFSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
587.9
MW (Da)
8.89
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | EC50 | 5.39 | 5.39 | 4050.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.21 | 5.21 | 6200.0 | 1 |
| A2780 CHEMBL614004 | EC50 | 5.21 | 5.205 | 6200.0 | 2 |
| FaDu CHEMBL612250 | EC50 | 5.02 | 5.02 | 9590.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.99 | 4.99 | 10300.0 | 1 |
| HeLa CHEMBL399 | EC50 | 4.77 | 4.77 | 16900.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.57 | 4.57 | 26800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | EC50 | = | 4050.0 | nM | 5.39 | Cytotoxicity against human A-375 cells assessed as reduction in cell viability i... | 32956968 |
| NON-PROTEIN TARGET | EC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 26547057 |
| A2780 | EC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 26547057 |
| A2780 | EC50 | = | 6290.0 | nM | 5.2 | Cytotoxicity against human A2780 cells assessed as reduction in cell viability i... | 32956968 |
| FaDu | EC50 | = | 9590.0 | nM | 5.02 | Cytotoxicity against human FaDu cells assessed as reduction in cell viability in... | 32956968 |
| A549 | EC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 26547057 |
| HeLa | EC50 | = | 16900.0 | nM | 4.77 | Cytotoxicity against human HeLa cells after 96 hrs by SRB assay | 26547057 |
| MCF7 | EC50 | = | 26800.0 | nM | 4.57 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... | 32956968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32956968 | 10.1016/j.ejmech.2020.112815 | Unchecked | 5 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | NON-PROTEIN TARGET | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | A2780 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | A549 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | MCF7 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | ADMET | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | HT-29 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | HeLa | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | A-375 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | HT-29 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | MCF7 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | A2780 | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | FaDu | 1 |
| 32956968 | 10.1016/j.ejmech.2020.112815 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine