Compound Detail
CHEMBL1497243
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CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)N(c4ccc(C(=O)O)cc4)N=C3C)o2)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL1497243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBQCTMFKHJVUSM-CPNJWEJPSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.9
MW (Da)
5.28
ALogP
6
HBA
1
HBD
109.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.97
IC50 1 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA repair nuclease/redox regulator APEX1 CHEMBL5619 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA repair nuclease/redox regulator APEX1 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of human APE1 using a 5'-TAMRA labelled THF abasic site double-strand... | 28161249 |
| Unchecked | EC50 | = | 10800.0 | nM | 4.97 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
| Neurotensin receptor type 1 | EC50 | = | 16000.0 | nM | 4.8 | PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... | - |
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