Compound Detail
CHEMBL4518189
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(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4518189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPKCPURZHRFPOW-MRXNPFEDSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.44
ALogP
7
HBA
1
HBD
107.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 7.17 | 5.9367 | 68.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 68.4 | nM | 7.17 | Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 4843.0 | nM | 5.32 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 4843.0 | nM | 5.32 | Fluorescence Intensity Assay (250 NAD): Compounds are dispensed onto assay plate... | - |
Data from ChEMBL 36 via Core Engine