Compound Detail
CHEMBL447860
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COC1=C(NC(C)C(C)=O)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL447860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYCLTZFHBHQLSE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
576.6
MW (Da)
2.93
ALogP
12
HBA
4
HBD
200.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SH-SY5Y CHEMBL614910 | IC50 | 6.05 | 5.085 | 900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SH-SY5Y | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human wild type SH-SY5Y cells | 12027749 |
| SH-SY5Y | IC50 | = | 75000.0 | nM | 4.12 | Cytotoxicity against human SH-SY5Y cells overexpressing dominant negative mutant... | 12027749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12027749 | 10.1021/np0104572 | SH-SY5Y | 2 |
Data from ChEMBL 36 via Core Engine