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Compound Detail

CHEMBL3359520

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CC(C)Oc1ccc(COc2ccc3c(c2)cc2n3CCC2CC(=O)O)cc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359520
Phase Preclinical
Structure Type MOL
InChI Key PLHKTXYJCYEKDM-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.84
ALogP
5
HBA
1
HBD
84.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O4
MW 404.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

EC50 7 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 9.89 8.658 0.1 5
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 6.39 5.7 410.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 3990.0 ng.hr.mL-1 Rattus norvegicus
CL 2.183 mL.min-1.kg-1 Rattus norvegicus
Cmax 1406.78 nM Rattus norvegicus
F 49.8 % Rattus norvegicus
T1/2 3.99 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 0.13 nM 9.89 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 0.15 nM 9.82 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 1.5 nM 8.82 Agonist activity at human S1P1 receptor assessed as cAMP accumulation by HTRF as... 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 11.0 nM 7.96 Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay 25516794
Sphingosine 1-phosphate receptor 1 EC50 = 160.0 nM 6.8 Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay 25516794
Sphingosine 1-phosphate receptor 5 EC50 = 410.0 nM 6.39 Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay 25516794
Sphingosine 1-phosphate receptor 5 EC50 = 9800.0 nM 5.01 Agonist activity at human S1P5 receptor by beta-arrestin recruitment assay 25516794

Literature References

PubMed DOI Target Context # Activities
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 1 10
25516794 10.1021/ml500422m Rattus norvegicus 8
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 5 4
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 4 2
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 3 2
25516794 10.1021/ml500422m Sphingosine 1-phosphate receptor 2 2
25516794 10.1021/ml500422m Nucleic Acid 1

Data from ChEMBL 36 via Core Engine