Compound Detail
CHEMBL1504701
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O=C(NC(Nc1nc2ccc([N+](=O)[O-])cc2s1)(C(F)(F)F)C(F)(F)F)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1504701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVALRXZLYFQZGR-UHFFFAOYSA-N |
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
464.4
MW (Da)
4.87
ALogP
6
HBA
2
HBD
97.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 10 meas. best 6.41
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 7.0 | 6.585 | 101.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.41 | 5.915 | 394.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 6.14 | 6.065 | 720.0 | 2 |
| BJ CHEMBL614358 | EC50 | 6.14 | 5.8525 | 727.0 | 4 |
| Neuropeptide Y receptor type 2 CHEMBL4018 | EC50 | 4.5 | 4.5 | 31862.0 | 1 |
| Neuropeptide Y receptor type 1 CHEMBL4777 | EC50 | 4.45 | 4.45 | 35337.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine