Compound Detail
CHEMBL4560694
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Cc1c(C(=O)N2CCC(C3(C(F)(F)F)CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4560694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCXXXYXIIAUQFC-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
434.4
MW (Da)
2.71
ALogP
6
HBA
1
HBD
88.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sepiapterin reductase CHEMBL3988583 | IC50 | 9.0 | 7.9967 | 1.0 | 3 |
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 | = | 28.0 | nM | 7.55 | Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels ... | - |
| Sepiapterin reductase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production in... | - |
Data from ChEMBL 36 via Core Engine