Compound Detail
CHEMBL5281322
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C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@@H](O)[C@@]2(Cl)CC=CC(=O)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5281322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNEPXUIPALKHAU-KLWPSQLOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
563.0
MW (Da)
0.97
ALogP
10
HBA
2
HBD
145.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Zinc finger protein GLI1 CHEMBL5461 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Zinc finger protein GLI1 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of GLI1 (unknown origin) transcriptional activity | 36332550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36332550 | 10.1016/j.ejmech.2022.114867 | Zinc finger protein GLI1 | 1 |
Data from ChEMBL 36 via Core Engine