Compound Detail
CHEMBL4860408
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Cc1cc(CNC(=O)Nc2cc(OCCO)nc(C(F)(F)F)c2)nnc1-c1cn(C)nc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4860408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GCDRVAIZUBXMFH-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.4
MW (Da)
3.31
ALogP
8
HBA
3
HBD
127.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | IC50 | 6.15 | 5.9 | 704.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 101.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 23.33 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 704.0 | nM | 6.15 | Antagonist activity at recombinant human S1P2 receptor expressed in human CHO ce... | 33939425 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 704.0 | nM | 6.15 | Antagonist activity at recombinant human S1P2 receptor in HFL1 cells assessed as... | 33939425 |
| Sphingosine 1-phosphate receptor 2 | IC50 | = | 4000.0 | nM | 5.4 | Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calci... | 33939425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33939425 | 10.1021/acs.jmedchem.1c00138 | Sphingosine 1-phosphate receptor 2 | 6 |
| 33939425 | 10.1021/acs.jmedchem.1c00138 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine