Compound Detail
CHEMBL4554008
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Cn1ccc2c3c(-c4cc5ccccc5o4)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c21
Basic Information
| ChEMBL ID | CHEMBL4554008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFDZDWZJMRAGQU-CIVUBGFFSA-N |
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
1.95
ALogP
9
HBA
3
HBD
118.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 6.33
EC50 2 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine kinase CHEMBL3589 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.11 | 4.96 | 7830.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 5.02 | 5.02 | 9480.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.66 | 4.66 | 22140.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.64 | 4.575 | 22980.0 | 2 |
| U2OS CHEMBL615023 | IC50 | 4.54 | 4.54 | 28880.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.45 | 4.45 | 35430.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.44 | 4.44 | 36370.0 | 2 |
| BJ CHEMBL614358 | IC50 | 4.35 | 4.35 | 44740.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.34 | 4.34 | 45190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine