Compound Detail
CHEMBL5596776
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COC(=O)[C@]1(C)CC[C@]2(C)CC[C@@]3(C)[C@@](C)(CC=C4c5cc6nc(-c7ccc(C(=O)N8CCOCC8)cc7)oc6c(C)c5C=C[C@]43C)[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5596776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBRFQCJDJLGEAT-VOXIRVGQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
662.9
MW (Da)
8.89
ALogP
6
HBA
0
HBD
81.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.69 | 4.69 | 20500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 20500.0 | nM | 4.69 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 39106494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39106494 | 10.1021/acs.jnatprod.4c00373 | A549 | 1 |
Data from ChEMBL 36 via Core Engine