Compound Detail
CHEMBL177938
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Basic Information
| ChEMBL ID | CHEMBL177938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RURRJHXFMININK-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
4.01
ALogP
3
HBA
0
HBD
43.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.63 | 7.63 | 23.2 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.6 | 7.6 | 25.3 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.9 | 4.7333 | 12561.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 6.2 | nM | 8.21 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A2 | IC50 | = | 23.2 | nM | 7.63 | Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A1 | IC50 | = | 25.3 | nM | 7.6 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 1920.0 | nM | 5.72 | Inhibition of DNA dependent protein kinase isolated from HeLa cells | 15658870 |
| Unchecked | IC50 | = | 12561.0 | nM | 4.9 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 16400.0 | nM | 4.79 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
| Unchecked | IC50 | = | 31200.0 | nM | 4.51 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31830634 | 10.1016/j.ejmech.2019.111938 | Unchecked | 2 |
| 15658870 | 10.1021/jm049526a | DNA-dependent protein kinase catalytic subunit | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1B1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine