Compound Detail
CHEMBL4455893
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OC[C@H]1O[C@@H](n2c3ccoc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4455893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNHINGKDJSSFKD-IWCJZZDYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
357.3
MW (Da)
1.05
ALogP
9
HBA
3
HBD
126.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.35
EC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.59 | 5.59 | 2550.0 | 1 |
| Adenosine kinase CHEMBL3589 | IC50 | 5.41 | 5.41 | 3940.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.38 | 5.38 | 4210.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.15 | 5.15 | 7030.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.15 | 5.15 | 7010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 170.0 | nM | 6.77 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... | 30281308 |
| CCRF-CEM | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assa... | 30281308 |
| HL-60 | IC50 | = | 2550.0 | nM | 5.59 | Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay | 30281308 |
| Adenosine kinase | IC50 | = | 3940.0 | nM | 5.41 | Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 m... | 30281308 |
| U2OS | IC50 | = | 4210.0 | nM | 5.38 | Antiproliferative activity against human U2OS cells after 3 days by MTS assay | 30281308 |
| K562 | IC50 | = | 7030.0 | nM | 5.15 | Antiproliferative activity against human K562 cells after 3 days by MTS assay | 30281308 |
| Unchecked | IC50 | = | 7010.0 | nM | 5.15 | Antiproliferative activity against human K562-TAX cells after 3 days by MTS assa... | 30281308 |
Literature References
Data from ChEMBL 36 via Core Engine