Compound Detail
CHEMBL1760472
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CCCCOC(=O)[C@@]1(C)C(=O)/C(=C\O)C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1760472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUDZQRKASXEZOT-VBMABFBASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.8
MW (Da)
7.79
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human HL60 cells after 48 hrs by MTT assay | 21334793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21334793 | 10.1016/j.ejmech.2011.01.061 | HL-60 | 1 |
| 21334793 | 10.1016/j.ejmech.2011.01.061 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine