Compound Detail
CHEMBL4591375
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CC(=O)N1CCC(C(=O)O)(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)c(Cl)c(C)cc4n3C)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4591375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRUQNUHJZNKZOS-MRXNPFEDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
4.52
ALogP
6
HBA
2
HBD
125.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 7.68 | 7.68 | 21.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 21.0 | nM | 7.68 | Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length... | - |
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 21.0 | nM | 7.68 | Fluorescence Intensity Assay (500 NAD): Compounds are dispensed onto assay plate... | - |
Data from ChEMBL 36 via Core Engine