Compound Detail
CHEMBL4763924
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O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)c(O)c2O
Basic Information
| ChEMBL ID | CHEMBL4763924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOUISYZFHQMZEL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.9
MW (Da)
4.99
ALogP
6
HBA
3
HBD
120.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphoglycerate mutase 1 CHEMBL3334418 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| PC-9 CHEMBL614102 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphoglycerate mutase 1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme base... | 30798052 |
| NCI-H1299 | IC50 | = | 6300.0 | nM | 5.2 | Antiproliferative activity against human H1299 cells assessed as reduction in ce... | 30798052 |
| PC-9 | IC50 | = | 6600.0 | nM | 5.18 | Antiproliferative activity against human PC-9 cells assessed as reduction in cel... | 30798052 |
| A549 | IC50 | = | 6800.0 | nM | 5.17 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 30798052 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30798052 | 10.1016/j.ejmech.2019.01.085 | Phosphoglycerate mutase 1 | 1 |
| 30798052 | 10.1016/j.ejmech.2019.01.085 | NCI-H1299 | 1 |
| 30798052 | 10.1016/j.ejmech.2019.01.085 | A549 | 1 |
| 30798052 | 10.1016/j.ejmech.2019.01.085 | PC-9 | 1 |
Data from ChEMBL 36 via Core Engine