Compound Detail
CHEMBL4090817
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OC[C@H]1O[C@@H](n2c3ccsc3c3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4090817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQZUYVLSNVQENU-IWCJZZDYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
1.52
ALogP
9
HBA
3
HBD
113.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.44
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 3610.0 | nM | 5.44 | Cytotoxicity against daunorubicin resistant human CCRF-CEM cells assessed as cel... | 28221790 |
| BJ | IC50 | = | 32000.0 | nM | 4.5 | Cytotoxicity against human BJ cells assessed as cell growth inhibition after 72 ... | 28221790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28221790 | 10.1021/acs.jmedchem.6b01766 | Unchecked | 2 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | HCT-116 | 2 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | BJ | 1 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | MRC5 | 1 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | K562 | 1 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | U2OS | 1 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | HL-60 | 1 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | HepG2 | 1 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | HeLa S3 | 1 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | CCRF-CEM | 1 |
| 28221790 | 10.1021/acs.jmedchem.6b01766 | A549 | 1 |
Data from ChEMBL 36 via Core Engine