Compound Detail
CHEMBL88169
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Basic Information
| ChEMBL ID | CHEMBL88169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIONOLUJZLIMTK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
2.52
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.48 | 5.48 | 3303.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 2.7 | nM | 8.57 | Antagonist activity at rat TRPA1 assessed as inhibition of capsaicin-induced inc... | 37713804 |
| Aromatase | IC50 | = | 3303.7 | nM | 5.48 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3988442 | Unchecked | 4 |
| 32078764 | 10.1021/acsinfecdis.9b00482 | Plasmodium berghei | 2 |
| 32078764 | 10.1021/acsinfecdis.9b00482 | Plasmodium falciparum | 2 |
| - | 10.6019/CHEMBL3988442 | Histidine--tRNA ligase | 2 |
| - | 10.6019/CHEMBL3988442 | Tryptophan--tRNA ligase | 1 |
| 37713804 | 10.1016/j.ejmech.2023.115806 | Transient receptor potential cation channel subfamily A member 1 | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
| - | 10.6019/CHEMBL3988442 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3988442 | Trypanosoma brucei | 1 |
| - | 10.6019/CHEMBL3988442 | Lysine--tRNA ligase | 1 |
| - | 10.6019/CHEMBL3988442 | Mycobacterium tuberculosis | 1 |
| - | 10.6019/CHEMBL3988442 | ClpP1P2 | 1 |
| - | 10.6019/CHEMBL3988442 | Polyketide synthase Pks13 | 1 |
| - | 10.6019/CHEMBL3988442 | Leishmania donovani | 1 |
| - | 10.6019/CHEMBL3988442 | Wolbachia pipientis | 1 |
| 23067551 | 10.1016/j.bmcl.2012.09.049 | Unchecked | 1 |
| - | 10.6019/CHEMBL3988442 | Coenzyme A biosynthesis bifunctional protein CoaBC | 1 |
| 32078764 | 10.1021/acsinfecdis.9b00482 | HepG2 | 1 |
| 30503941 | 10.1016/j.ejmech.2018.11.039 | Cytochrome P450 1B1 | 1 |
| - | 10.6019/CHEMBL3988442 | Methionyl-tRNA synthetase, putative | 1 |
Data from ChEMBL 36 via Core Engine