Compound Detail
CHEMBL5274809
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CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)OC[C@](C)(C=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL5274809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNKNUAMBBLDRPH-UXHOCGJQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.8
MW (Da)
6.05
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 4.66 | 4.66 | 22030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 22030.0 | nM | 4.66 | Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... | 36846362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36846362 | 10.1039/d2md00275b | PANC-1 | 1 |
| 36846362 | 10.1039/d2md00275b | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine