Compound Detail
CHEMBL4741748
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O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(-c3ccccc3)cc1)c(O)c2O
Basic Information
| ChEMBL ID | CHEMBL4741748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHDFHLHWCLSKLH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
4.34
ALogP
6
HBA
3
HBD
120.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphoglycerate mutase 1 CHEMBL3334418 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| PC-9 CHEMBL614102 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 239020.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 244830.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 277863.79 | nM | Mus musculus |
| T1/2 | 4.28 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphoglycerate mutase 1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme base... | 30798052 |
| PC-9 | IC50 | = | 4800.0 | nM | 5.32 | Antiproliferative activity against human PC-9 cells assessed as reduction in cel... | 30798052 |
| NCI-H1299 | IC50 | = | 6400.0 | nM | 5.19 | Antiproliferative activity against human H1299 cells assessed as reduction in ce... | 30798052 |
| A549 | IC50 | = | 10300.0 | nM | 4.99 | 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 | Unchecked | 12 |
| 30798052 | 10.1016/j.ejmech.2019.01.085 | ADMET | 10 |
| 30798052 | 10.1016/j.ejmech.2019.01.085 | NCI-H1299 | 3 |
| 30798052 | 10.1016/j.ejmech.2019.01.085 | Phosphoglycerate mutase 1 | 1 |
| 30798052 | 10.1016/j.ejmech.2019.01.085 | A549 | 1 |
| 30798052 | 10.1016/j.ejmech.2019.01.085 | PC-9 | 1 |
| 30798052 | 10.1016/j.ejmech.2019.01.085 | 5'-AMP-activated protein kinase catalytic subunit alpha-2 | 1 |
Data from ChEMBL 36 via Core Engine