Compound Detail
CHEMBL3786933
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C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc(O)cc6)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3786933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCYSYFGQLWWRHL-NYVGUVFVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
558.8
MW (Da)
8.70
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.39 | 5.105 | 4100.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 26854375 |
| NON-PROTEIN TARGET | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human THP1 cells after 48 hrs by MTT assay | 26854375 |
| MCF7 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 26854375 |
| NON-PROTEIN TARGET | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay | 26854375 |
| ADMET | IC50 | = | 70000.0 | nM | 4.16 | Cytotoxicity against human FR2 cells after 48 hrs by MTT assay | 26854375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26854375 | 10.1016/j.ejmech.2016.01.026 | NON-PROTEIN TARGET | 4 |
| 26854375 | 10.1016/j.ejmech.2016.01.026 | A549 | 2 |
| 26854375 | 10.1016/j.ejmech.2016.01.026 | MCF7 | 2 |
| 26854375 | 10.1016/j.ejmech.2016.01.026 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine