Compound Detail
CHEMBL485703
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O=C(NCCCCC1C(=O)/C(=C(\O)C2CC2)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)nc1
Basic Information
| ChEMBL ID | CHEMBL485703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFHFVWLDHHXCNL-QURGRASLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.9
MW (Da)
3.98
ALogP
5
HBA
2
HBD
99.6
PSA (Ų)
0.18
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| 4-hydroxyphenylpyruvate dioxygenase CHEMBL5863 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Arabidopsis 4-hydroxyphenylpyruvate dioxygenase | 19349185 |
| 4-hydroxyphenylpyruvate dioxygenase | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of rat 4-hydroxyphenylpyruvate dioxygenase | 19349185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19349185 | 10.1016/j.bmc.2009.03.027 | Unchecked | 1 |
| 19349185 | 10.1016/j.bmc.2009.03.027 | 4-hydroxyphenylpyruvate dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine