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

CHEMBL1916399

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
N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)CCN4C(=O)CCC(=O)O)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1916399
Phase Preclinical
Structure Type MOL
InChI Key ASJOLIPQCOYRPT-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
9
PK Parameters
18
Publications
0
Known Names

Molecular Properties

472.4
MW (Da)
3.93
ALogP
7
HBA
1
HBD
129.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15F3N4O5
MW 472.38
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.68

Activity Summary

EC50 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.15 9.125 0.7 2
Sphingosine 1-phosphate receptor 1
CHEMBL1914263
 EC50 9.0 9.0 1.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL1914262
 EC50 8.96 8.96 1.1 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.92 8.215 1.2 2
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 6.96 6.96 109.0 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 5.88 5.88 1330.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 20200.0 ng.hr.mL-1 Rattus norvegicus
CL 0.75 mL.min-1.kg-1 Rattus norvegicus
Cmax 8086.71 nM Rattus norvegicus
F 32.8 % Rattus norvegicus
T1/2 1.0 hr Homo sapiens
T1/2 1.0 hr Rattus norvegicus
T1/2 2.9 hr Rattus norvegicus
T1/2 3.0 hr Mus musculus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.7 nM 9.15 Agonist activity at dog S1P1 receptor expressed in HEK293 cells assessed as inhi... 21852130
Unchecked EC50 = 0.8 nM 9.1 Agonist activity at monkey S1P1 receptor expressed in HEK293 cells assessed as i... 21852130
Sphingosine 1-phosphate receptor 1 EC50 = 1.0 nM 9.0 Agonist activity at rat S1P1 receptor expressed in HEK293 cells assessed as inhi... 21852130
Sphingosine 1-phosphate receptor 1 EC50 = 1.1 nM 8.96 Agonist activity at mouse S1P1 receptor expressed in HEK293 cells assessed as in... 21852130
Sphingosine 1-phosphate receptor 1 EC50 = 1.2 nM 8.92 Agonist activity at human S1P1 receptor expressed in HEK293 cells assessed as in... 21852130
Sphingosine 1-phosphate receptor 1 EC50 = 31.0 nM 7.51 Agonist activity at recombinant human S1P1 receptor expressed in HEK293 cells af... 21852130
Sphingosine 1-phosphate receptor 5 EC50 = 109.0 nM 6.96 Agonist activity at recombinant human S1P5 receptor expressed in HEK293 cells af... 21852130
Sphingosine 1-phosphate receptor 4 EC50 = 1330.0 nM 5.88 Agonist activity at recombinant human S1P4 receptor expressed in HEK293 cells af... 21852130

Literature References

PubMed DOI Target Context # Activities
21852130 10.1016/j.bmcl.2011.05.110 Salmonella typhimurium 10
21852130 10.1016/j.bmcl.2011.05.110 Rattus norvegicus 8
21852130 10.1016/j.bmcl.2011.05.110 HEK293 4
21852130 10.1016/j.bmcl.2011.05.110 Sphingosine 1-phosphate receptor 1 4
21852130 10.1016/j.bmcl.2011.05.110 Mus musculus 3
21852130 10.1016/j.bmcl.2011.05.110 Liver microsomes 2
21852130 10.1016/j.bmcl.2011.05.110 Voltage-gated inwardly rectifying potassium channel KCNH2 2
21852130 10.1016/j.bmcl.2011.05.110 Unchecked 2
21852130 10.1016/j.bmcl.2011.05.110 Sphingosine 1-phosphate receptor 5 1
21852130 10.1016/j.bmcl.2011.05.110 Homo sapiens 1
21852130 10.1016/j.bmcl.2011.05.110 Sphingosine 1-phosphate receptor 4 1
21852130 10.1016/j.bmcl.2011.05.110 Sphingosine 1-phosphate receptor 3 1
21852130 10.1016/j.bmcl.2011.05.110 Cytochrome P450 1A2 1
21852130 10.1016/j.bmcl.2011.05.110 Cytochrome P450 2D6 1
21852130 10.1016/j.bmcl.2011.05.110 Cytochrome P450 2C9 1
21852130 10.1016/j.bmcl.2011.05.110 Cytochrome P450 2C19 1
21852130 10.1016/j.bmcl.2011.05.110 Cytochrome P450 3A4 1
21852130 10.1016/j.bmcl.2011.05.110 Sphingosine 1-phosphate receptor 2 1

Data from ChEMBL 36 via Core Engine