Compound Detail
CHEMBL3703202
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CC(C)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(C(=O)Oc3ccc(C(C)(C)C(=O)O)cc3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3703202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCNPUNDFLQNIOB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
6.60
ALogP
6
HBA
3
HBD
125.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL3616360 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 1.0 | nM | 9.0 | Fluorescence-Based Assay: Chinese hamster ovary (CHO) cells overexpressing the h... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 3.4 | nM | 8.47 | Fluorescence-Based Assay: Chinese hamster ovary (CHO) cells overexpressing the h... | - |
Data from ChEMBL 36 via Core Engine