Compound Detail
CHEMBL3739781
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C=C(C)[C@@H]1CC[C@]2(COC(=O)NCCCCCC)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 | CHEMBL3739781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMAJLGYPUDHYIU-COUXBJNASA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
569.9
MW (Da)
9.31
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 8 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.26 | 5.255 | 5500.0 | 2 |
| HeLa CHEMBL399 | EC50 | 5.13 | 5.13 | 7400.0 | 2 |
| A2780 CHEMBL614004 | EC50 | 5.12 | 5.115 | 7600.0 | 2 |
| A549 CHEMBL392 | EC50 | 4.9 | 4.9 | 12700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 26547057 |
| NON-PROTEIN TARGET | EC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay | 27142753 |
| HeLa | EC50 | = | 7400.0 | nM | 5.13 | Cytotoxicity against human HeLa cells after 96 hrs by SRB assay | 26547057 |
| HeLa | EC50 | = | 7400.0 | nM | 5.13 | Cytotoxicity against human HeLa cells after 96 hrs by SRB assay | 27142753 |
| A2780 | EC50 | = | 7600.0 | nM | 5.12 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 27142753 |
| A2780 | EC50 | = | 7700.0 | nM | 5.11 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 26547057 |
| A549 | EC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 26547057 |
| A549 | EC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 27142753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | NON-PROTEIN TARGET | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | A2780 | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | HT-29 | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | MCF7 | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | A549 | 1 |
| 27142753 | 10.1016/j.bmcl.2016.04.055 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine