Compound Detail
CHEMBL1597042
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Basic Information
| ChEMBL ID | CHEMBL1597042 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNVCZUVVNHJQAA-NYNQDTEKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
312.3
MW (Da)
2.09
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA repair nuclease/redox regulator APEX1 CHEMBL5619 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| X-box-binding protein 1 CHEMBL1741176 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| DNA damage-inducible transcript 3 protein CHEMBL2146304 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.79 | 4.79 | 16205.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA repair nuclease/redox regulator APEX1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human APE1 using a 5'-TAMRA labelled THF abasic site double-strand... | 28161249 |
| X-box-binding protein 1 | IC50 | = | 10000.0 | nM | 5.0 | PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... | - |
| DNA damage-inducible transcript 3 protein | IC50 | = | 10000.0 | nM | 5.0 | PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... | - |
| HEK293 | IC50 | = | 16205.5 | nM | 4.79 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28161249 | 10.1016/j.bmc.2017.01.028 | DNA repair nuclease/redox regulator APEX1 | 1 |
Data from ChEMBL 36 via Core Engine