Compound Detail
CHEMBL1760474
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CCCCOC(=O)[C@@]1(C)c2oncc2C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)CC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL1760474 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIIAOIIALKCMJD-HACYNSBMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
549.8
MW (Da)
7.87
ALogP
5
HBA
0
HBD
69.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 33000.0 | nM | 4.48 | 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