Compound Detail
CHEMBL175773
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COc1ccc([C@H]2ON=C(S(=O)(=O)c3ccccc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1O
Basic Information
| ChEMBL ID | CHEMBL175773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AONHSNVASAJELB-DHIUTWEWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
4.07
ALogP
9
HBA
1
HBD
112.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.0 | 5.76 | 1000.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 900.0 | nM | 6.05 | Inhibitory concentration to inhibit cell growth 50% was determined in HL60 cells | 15689156 |
| NON-PROTEIN TARGET | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory concentration against HL60R cell lines | 15689156 |
| K562 | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory concentration against K562ADR cell lines | 15689156 |
| NON-PROTEIN TARGET | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory concentration against HL60R cell lines | 15689156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15689156 | 10.1021/jm049622b | HL-60 | 6 |
| 15689156 | 10.1021/jm049622b | K562 | 3 |
| 15689156 | 10.1021/jm049622b | NON-PROTEIN TARGET | 2 |
| 15689156 | 10.1021/jm049622b | HuT78 | 2 |
| 15689156 | 10.1021/jm049622b | Osteoclast-like | 1 |
| 15689156 | 10.1021/jm049622b | ADMET | 1 |
Data from ChEMBL 36 via Core Engine