Compound Detail
CHEMBL4297350
ASP-4058 Phase I
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Phase I
C[C@H](Oc1ccc(-c2nc(-c3ccc4[nH]cnc4c3)no2)cc1C(F)(F)F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4297350 |
| Name | ASP-4058 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | NJNXCJPSMWKXHO-VIFPVBQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
2
Known Names
Molecular Properties
442.3
MW (Da)
5.63
ALogP
5
HBA
1
HBD
76.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
EC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | EC50 | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 1 | EC50 | = | 7.943 | nM | 8.1 | Modulation of S1PR1 (unknown origin) | 36758307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30409535 | 10.1016/j.bmcl.2018.10.042 | Homo sapiens | 2 |
| 30409535 | 10.1016/j.bmcl.2018.10.042 | Sphingosine 1-phosphate receptor 1 | 2 |
| 36758307 | 10.1016/j.ejmech.2023.115182 | Sphingosine 1-phosphate receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine