Compound Detail
CHEMBL5404538
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4F)cs3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5404538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXASYVSWZLZNLU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.20
ALogP
6
HBA
2
HBD
105.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.2 | 4.2 | 62900.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.18 | 4.18 | 65400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substr... | 36594670 |
| MCF-10A | IC50 | = | 62900.0 | nM | 4.2 | Antiproliferative activity against human MCF-10A cells assessed as reduction in ... | 36594670 |
| MDA-MB-468 | IC50 | = | 65400.0 | nM | 4.18 | Antiproliferative activity against human MDA-MB-468 cells expressing PHGDH asses... | 36594670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36594670 | 10.1021/acs.jmedchem.2c01202 | D-3-phosphoglycerate dehydrogenase | 1 |
| 36594670 | 10.1021/acs.jmedchem.2c01202 | MDA-MB-468 | 1 |
| 36594670 | 10.1021/acs.jmedchem.2c01202 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine