Compound Detail
CHEMBL4215587
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COc1cc(-c2c3c(n4ccc5cc(O)c(OC)cc5c24)C(=O)c2cc(O)c(OC)cc2-3)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4215587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYKAJQCNDSHUNL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
5.11
ALogP
8
HBA
3
HBD
109.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
| ADR5000 cell line CHEMBL614266 | IC50 | 6.76 | 6.76 | 172.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 113.0 | nM | 6.95 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 28233677 |
| ADR5000 cell line | IC50 | = | 172.0 | nM | 6.76 | Cytotoxicity against human CEM/ADR5000 cells assessed as reduction in cell viabi... | 28233677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28233677 | 10.1016/j.bmc.2017.02.005 | CCRF-CEM | 5 |
| 28233677 | 10.1016/j.bmc.2017.02.005 | Unchecked | 1 |
| 28233677 | 10.1016/j.bmc.2017.02.005 | ADR5000 cell line | 1 |
Data from ChEMBL 36 via Core Engine