Compound Detail
CHEMBL224554
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Basic Information
| ChEMBL ID | CHEMBL224554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPHGOBGXZQKCKI-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
3.74
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Brain CHEMBL4296527 | IC50 | 4.03 | 4.03 | 93240.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Brain | IC50 | = | 93240.0 | nM | 4.03 | Antioxidant activity in brain homogenate (unknown origin) assessed as decrease i... | 29429576 |
| Cytochrome P450 3A4 | IC50 | = | 100000.0 | nM | 4.0 | null: Microsomal preparation: One lobe of fresh pig liver is obtained (e.g., at ... | - |
| Cytochrome P450 3A4 | IC50 | = | 100000.0 | nM | 4.0 | In vitro ATRA 4-Hydroxylase Activity Assay: All procedures were carried out unde... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17079151 | 10.1016/j.bmc.2006.10.025 | Mus musculus | 10 |
| 17079151 | 10.1016/j.bmc.2006.10.025 | Rattus norvegicus | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 29429576 | 10.1016/j.bmc.2018.01.029 | Acetylcholinesterase | 1 |
| 29429576 | 10.1016/j.bmc.2018.01.029 | Cholinesterase | 1 |
| 29429576 | 10.1016/j.bmc.2018.01.029 | Brain | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine