Compound Detail
CHEMBL519864
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Basic Information
| ChEMBL ID | CHEMBL519864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRUKGBABAGTMIR-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
328.3
MW (Da)
3.28
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.32
IC50 1 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphoglycerate mutase 1 CHEMBL3334418 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| NCI-H1299 CHEMBL612255 | EC50 | 4.32 | 4.32 | 47700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphoglycerate mutase 1 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of PGAM1 (unknown origin) | 33513389 |
| NCI-H1299 | EC50 | = | 47700.0 | nM | 4.32 | Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... | 33513389 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15568778 | 10.1021/np040024+ | A549 | 1 |
| 15568778 | 10.1021/np040024+ | MCF7 | 1 |
| 33513389 | 10.1016/j.bmcl.2021.127820 | Phosphoglycerate mutase 1 | 1 |
| 33513389 | 10.1016/j.bmcl.2021.127820 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine