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

CHEMBL1951304

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
CCc1cc(CN2CC(C(=O)O)C2)sc1-c1noc(-c2ccc(Oc3ccccc3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1951304
Phase Preclinical
Structure Type MOL
InChI Key DWVJASHDNJMDNH-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
12
PK Parameters
18
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
5.34
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O4S
MW 461.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

EC50 7 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 1
CHEMBL1914263
 EC50 8.82 8.82 1.5 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 EC50 8.4 8.4 4.0 3
Sphingosine 1-phosphate receptor 5
CHEMBL2274
 EC50 7.77 7.77 17.0 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 EC50 7.24 7.24 58.0 1
Unchecked
CHEMBL612545
 EC50 5.13 5.13 7400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 268.0 ng.hr.mL-1 Rattus norvegicus
AUC 2670.0 ng.hr.mL-1 Rattus norvegicus
AUC 1540.0 ng.hr.mL-1 Mus musculus
Cmax 37.7 nM Rattus norvegicus
Cmax 403.0 nM Rattus norvegicus
Cmax 292.5 nM Mus musculus
T1/2 12.4 hr Rattus norvegicus
T1/2 8.73 hr Rattus norvegicus
T1/2 13.9 hr Mus musculus
Tmax 4.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 1 EC50 = 1.5 nM 8.82 Agonist activity at rat S1P1 receptor expressed in CHO-K1 cells assessed as indu... 22405291
Sphingosine 1-phosphate receptor 1 EC50 = 4.0 nM 8.4 Agonist activity at human S1P1 receptor assessed as stimulation of [35S]GTPgamma... 22264485
Sphingosine 1-phosphate receptor 1 EC50 = 4.0 nM 8.4 Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as in... 22405291
Sphingosine 1-phosphate receptor 1 EC50 = 4.0 nM 8.4 Agonist activity at human S1P1 receptor by [S35]GTPgammaS binding assay 22487179
Sphingosine 1-phosphate receptor 5 EC50 = 17.0 nM 7.77 Agonist activity at human S1P5 receptor 22405291
Sphingosine 1-phosphate receptor 4 EC50 = 58.0 nM 7.24 Agonist activity at human S1P4 receptor 22405291
Unchecked EC50 = 7400.0 nM 5.13 Agonist activity at rat S1P3 receptor expressed in CHO-K1 cells assessed as indu... 22405291

Literature References

PubMed DOI Target Context # Activities
22405291 10.1016/j.ejmech.2012.02.022 Rattus norvegicus 13
22405291 10.1016/j.ejmech.2012.02.022 Mus musculus 6
22487179 10.1016/j.bmcl.2012.03.067 ADMET 4
22487179 10.1016/j.bmcl.2012.03.067 Rattus norvegicus 2
22405291 10.1016/j.ejmech.2012.02.022 Sphingosine 1-phosphate receptor 1 2
22405291 10.1016/j.ejmech.2012.02.022 Unchecked 2
22405291 10.1016/j.ejmech.2012.02.022 ADMET 2
22405291 10.1016/j.ejmech.2012.02.022 Rhesus monkey 1
22487179 10.1016/j.bmcl.2012.03.067 Rhesus monkey 1
22487179 10.1016/j.bmcl.2012.03.067 Sphingosine 1-phosphate receptor 3 1
22487179 10.1016/j.bmcl.2012.03.067 Sphingosine 1-phosphate receptor 1 1
22405291 10.1016/j.ejmech.2012.02.022 Sphingosine 1-phosphate receptor 5 1
22405291 10.1016/j.ejmech.2012.02.022 Sphingosine 1-phosphate receptor 4 1
22264485 10.1016/j.bmcl.2011.12.019 Sphingosine 1-phosphate receptor 1 1
22405291 10.1016/j.ejmech.2012.02.022 Sphingosine 1-phosphate receptor 3 1
22264485 10.1016/j.bmcl.2011.12.019 Rattus norvegicus 1
22264485 10.1016/j.bmcl.2011.12.019 Unchecked 1
22264485 10.1016/j.bmcl.2011.12.019 Sphingosine 1-phosphate receptor 3 1

Data from ChEMBL 36 via Core Engine