Compound Detail
CHEMBL5441013
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Basic Information
| ChEMBL ID | CHEMBL5441013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJWZHXXVPRXIJH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
2.82
ALogP
7
HBA
2
HBD
119.0
PSA (Ų)
0.19
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.95 | 7.87 | 11.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 11.25 | nM | 7.95 | Antitumor activity in human MIA PaCa-2 cells assessed as intracellular NAD+ depl... | 36787658 |
| MIA PaCa-2 | IC50 | = | 16.3 | nM | 7.79 | Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... | 36787658 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36787658 | 10.1016/j.ejmech.2023.115170 | MIA PaCa-2 | 2 |
Data from ChEMBL 36 via Core Engine