Compound Detail
CHEMBL4513512
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Cc1c(C(=O)N2CCC(c3c[nH]c4cc(F)ccc34)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
Basic Information
| ChEMBL ID | CHEMBL4513512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGZVTZSFSYSBQJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.39
ALogP
5
HBA
2
HBD
99.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sepiapterin reductase CHEMBL3988583 | IC50 | 8.22 | 8.09 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sepiapterin reductase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine... | - |
| Sepiapterin reductase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels ... | - |
Data from ChEMBL 36 via Core Engine