Compound Detail
CHEMBL4778337
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COC(=O)C1(C(=O)O)C2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)C21
Basic Information
| ChEMBL ID | CHEMBL4778337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FITMQCVSOCTXNQ-QYGHXJQHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
730.8
MW (Da)
10.28
ALogP
5
HBA
3
HBD
121.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.11 | 5.9 | 780.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 780.0 | nM | 6.11 | Phototoxicity against human QBC939 cells assessed as reduction in cell viability... | 31945666 |
| Unchecked | IC50 | = | 1360.0 | nM | 5.87 | Phototoxicity against human QBC939 cells assessed as reduction in cell viability... | 31945666 |
| Unchecked | IC50 | = | 1910.0 | nM | 5.72 | Phototoxicity against human QBC939 cells assessed as reduction in cell viability... | 31945666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31945666 | 10.1016/j.ejmech.2020.112049 | Unchecked | 25 |
| 31945666 | 10.1016/j.ejmech.2020.112049 | ADMET | 13 |
| 31945666 | 10.1016/j.ejmech.2020.112049 | No relevant target | 11 |
Data from ChEMBL 36 via Core Engine