Compound Detail
CHEMBL4590594
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CCOC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-n3ncc4ccccc43)nn2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4590594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTFWLOVXOCDZEO-MRXNPFEDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
2.59
ALogP
9
HBA
1
HBD
125.2
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 7.13 | 7.13 | 73.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 73.3 | nM | 7.13 | Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-se... | - |
Data from ChEMBL 36 via Core Engine