Compound Detail
CHEMBL4754261
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)C1(C(=O)NCCO)C2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc([nH]5)c3-c3ccccc3)C=C4)C21
Basic Information
| ChEMBL ID | CHEMBL4754261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPDBWPFTRGSAIR-YYNPKXAISA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
773.9
MW (Da)
9.30
ALogP
6
HBA
4
HBD
133.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.93 | 5.7067 | 1170.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1170.0 | nM | 5.93 | Phototoxicity against human QBC939 cells assessed as reduction in cell viability... | 31945666 |
| Unchecked | IC50 | = | 1920.0 | nM | 5.72 | Phototoxicity against human QBC939 cells assessed as reduction in cell viability... | 31945666 |
| Unchecked | IC50 | = | 3410.0 | nM | 5.47 | 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 | 23 |
| 31945666 | 10.1016/j.ejmech.2020.112049 | No relevant target | 11 |
| 31945666 | 10.1016/j.ejmech.2020.112049 | ADMET | 8 |
Data from ChEMBL 36 via Core Engine