Compound Detail
CHEMBL5440487
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Basic Information
| ChEMBL ID | CHEMBL5440487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRDNVYMYSHHBCT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
4.27
ALogP
7
HBA
2
HBD
113.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase CHEMBL2311243 | IC50 | 5.5 | 5.5 | 3190.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 4.52 | 4.52 | 30100.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.06 | 4.06 | 86500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D-3-phosphoglycerate dehydrogenase | IC50 | = | 3190.0 | nM | 5.5 | Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substr... | 36594670 |
| MDA-MB-468 | IC50 | = | 30100.0 | nM | 4.52 | Antiproliferative activity against human MDA-MB-468 cells expressing PHGDH asses... | 36594670 |
| MCF-10A | IC50 | = | 86500.0 | nM | 4.06 | 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 | 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