Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL194419

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL194419
Phase Preclinical
Structure Type MOL
InChI Key SHQNRSGKLNMHOS-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
9
PK Parameters
17
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
4.12
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.65
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 C23H25N3O3
MW 391.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.19

Activity Summary

IC50 10 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 9.22 9.22 0.6 3
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 IC50 9.0 9.0 1.0 2
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 7.16 7.16 70.0 2
Sphingosine 1-phosphate receptor 3
CHEMBL3892
 IC50 4.92 4.92 12000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 4.1 mL.min-1.kg-1 Rattus norvegicus
CL 4.1 mL.min-1.kg-1 Rattus norvegicus
F 50.0 % Rattus norvegicus
F 67.0 % Rattus norvegicus
T1/2 8.5 hr Rattus norvegicus
T1/2 8.5 hr Rattus norvegicus
T1/2 11.0 hr Rattus norvegicus
T1/2 9.0 hr Rattus norvegicus
Vd 2.8 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 IC50 = 0.6 nM 9.22 Concentration required for displacement of [33P]-labeled S1P from human sphingos... 16190743
Sphingosine 1-phosphate receptor 1 IC50 = 0.6 nM 9.22 Displacement of [33P]S1P from human S1P1 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 1 IC50 = 0.6 nM 9.22 Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes 24900286
Sphingosine 1-phosphate receptor 5 IC50 = 1.0 nM 9.0 Concentration required for displacement of [33P]-labeled S1P from human sphingos... 16190743
Sphingosine 1-phosphate receptor 5 IC50 = 1.0 nM 9.0 Displacement of [33P]S1P from human S1P5 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 4 IC50 = 70.0 nM 7.16 Concentration required for displacement of [33P]-labeled S1P from human sphingos... 16190743
Sphingosine 1-phosphate receptor 4 IC50 = 70.0 nM 7.16 Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells 16621543
Sphingosine 1-phosphate receptor 3 IC50 = 12000.0 nM 4.92 Concentration required for displacement of [33P]-labeled S1P from human sphingos... 16190743
Sphingosine 1-phosphate receptor 3 IC50 = 12000.0 nM 4.92 Displacement of [33P]S1P from human S1P3 receptor expressed in CHO cells 16621543

Literature References

PubMed DOI Target Context # Activities
16621543 10.1016/j.bmcl.2006.03.090 Rattus norvegicus 4
16190743 10.1021/jm0503244 ADMET 4
16190743 10.1021/jm0503244 Rattus norvegicus 3
28291340 10.1021/acs.jmedchem.6b01575 Rattus norvegicus 2
16190743 10.1021/jm0503244 Sphingosine 1-phosphate receptor 2 1
16190743 10.1021/jm0503244 Sphingosine 1-phosphate receptor 3 1
16190743 10.1021/jm0503244 Sphingosine 1-phosphate receptor 4 1
16190743 10.1021/jm0503244 Sphingosine 1-phosphate receptor 5 1
16190743 10.1021/jm0503244 Oryctolagus cuniculus 1
16190743 10.1021/jm0503244 Sphingosine 1-phosphate receptor 1 1
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 3 1
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 5 1
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 4 1
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 2 1
16621543 10.1016/j.bmcl.2006.03.090 Sphingosine 1-phosphate receptor 1 1
24900286 10.1021/ml100227q Sphingosine 1-phosphate receptor 1 1
24900286 10.1021/ml100227q Sphingosine 1-phosphate receptor 3 1

Data from ChEMBL 36 via Core Engine