Compound Detail
CHEMBL1490147
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Basic Information
| ChEMBL ID | CHEMBL1490147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXUBMVYKZKUFMX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names
Molecular Properties
341.4
MW (Da)
3.70
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 4.55 | 4.55 | 28300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein disulfide-isomerase | IC50 | = | 880.0 | nM | 6.06 | Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed ... | 32830969 |
| U-87 MG | IC50 | = | 28300.0 | nM | 4.55 | Cytotoxicity against human U-87 MG cells assessed as growth inhibition measured ... | 32830969 |
| Unchecked | IC50 | = | 82000.0 | nM | 4.09 | Inhibition of human His-tagged Frataxin/GST-tagged mono ubiquitin interaction ex... | 23506486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23506486 | 10.1021/jm3017199 | Unchecked | 2 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | Protein disulfide-isomerase | 1 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine