Compound Detail
CHEMBL2419008
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CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2CC1
Basic Information
| ChEMBL ID | CHEMBL2419008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZWZHZFQJVTDTP-SGVCOHRXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
2.53
ALogP
4
HBA
0
HBD
42.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human THP1 cells assessed as cell growth inhibition after 4... | 23886685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23886685 | 10.1016/j.bmcl.2013.06.068 | HCT-116 | 2 |
| 23886685 | 10.1016/j.bmcl.2013.06.068 | PC-3 | 2 |
| 23886685 | 10.1016/j.bmcl.2013.06.068 | A549 | 2 |
| 23886685 | 10.1016/j.bmcl.2013.06.068 | THP-1 | 2 |
Data from ChEMBL 36 via Core Engine