Compound Detail
CHEMBL4483011
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O=C(c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1C1CC1)N1CCC(C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4483011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZXLLKHXSHAELH-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
2.64
ALogP
6
HBA
1
HBD
88.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sepiapterin reductase CHEMBL3988583 | IC50 | 9.0 | 8.0 | 1.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sepiapterin reductase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine... | - |
| Sepiapterin reductase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels ... | - |
Data from ChEMBL 36 via Core Engine