Compound Detail
CHEMBL5418330
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CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccc(C)c4)cs3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5418330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTFIMJUQHVSKLM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
5.37
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 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1589.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 2378.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 835.6 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.01667 | hr | Homo sapiens |
| T1/2 | 0.015 | hr | Rattus norvegicus |
| T1/2 | 0.04167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substr... | 36594670 |
| MDA-MB-468 | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human MDA-MB-468 cells expressing PHGDH asses... | 36594670 |
| MCF-10A | IC50 | = | 100000.0 | nM | 4.0 | Antiproliferative activity against human MCF-10A cells assessed as reduction in ... | 36594670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36594670 | 10.1021/acs.jmedchem.2c01202 | ADMET | 6 |
| 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