Compound Detail
CHEMBL3703199
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CCNC(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(CC(CC)CC)CC3)cc(Oc3ccc(F)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3703199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHOPIJDKZBJLAT-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
7.35
ALogP
5
HBA
3
HBD
100.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Sphingosine 1-phosphate receptor 2 CHEMBL3616360 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 7.0 | nM | 8.15 | Fluorescence-Based Assay: Chinese hamster ovary (CHO) cells overexpressing the h... | - |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 9.6 | nM | 8.02 | Fluorescence-Based Assay: Chinese hamster ovary (CHO) cells overexpressing the h... | - |
Data from ChEMBL 36 via Core Engine