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Compound Detail

CHEMBL2409891

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OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409891
Phase Preclinical
Structure Type MOL
InChI Key FTJQNHOHUZLHRN-RTWAWAEBSA-N
3
Targets
8
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
4.93
ALogP
6
HBA
3
HBD
68.6
PSA (Ų)
0.45
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 C24H26F3N3O2S
MW 477.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.09

Activity Summary

IC50 7 meas. best 8.0
EC50 1 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine kinase 1
CHEMBL4394
 IC50 8.0 7.8 10.0 3
Sphingosine kinase 2
CHEMBL3023
 IC50 7.7 7.2333 20.0 3
Sphingosine kinase 1
CHEMBL2401605
 IC50 7.16 7.16 70.0 1
Sphingosine kinase 1
CHEMBL4394
 EC50 7.05 7.05 90.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 23.33 mL.min-1.kg-1 Rattus norvegicus
CL 11.67 mL.min-1.kg-1 Mus musculus
F 32.0 % Mus musculus
Fu 0.04 - Homo sapiens
Fu 0.03 - Rattus norvegicus
MRT 13.0 hr Mus musculus
MRT 12.0 hr Rattus norvegicus
T1/2 6.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine kinase 1 IC50 = 10.0 nM 8.0 Inhibition of human SphK1 using sphingosine as substrate incubated for 50 mins b... 26985306
Sphingosine kinase 1 IC50 = 20.0 nM 7.7 Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-... 23845219
Sphingosine kinase 1 IC50 = 20.0 nM 7.7 Inhibition of human recombinant SphK1 expressed in Sf9 cells assessed as radiola... 25643074
Sphingosine kinase 2 IC50 = 20.0 nM 7.7 Inhibition of human SphK2 using sphingosine as substrate incubated for 50 mins b... 26985306
Sphingosine kinase 1 IC50 = 70.0 nM 7.16 Inhibition of mouse SphK1 23845219
Sphingosine kinase 1 EC50 = 90.0 nM 7.05 Inhibition of SphK1 in human WM266-4 cells assessed as inhibition of formation o... 23845219
Sphingosine kinase 2 IC50 = 100.0 nM 7.0 Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-... 23845219
Sphingosine kinase 2 IC50 = 100.0 nM 7.0 Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiola... 25643074

Literature References

PubMed DOI Target Context # Activities
23845219 10.1016/j.bmcl.2013.06.030 Mus musculus 4
23845219 10.1016/j.bmcl.2013.06.030 Rattus norvegicus 3
23845219 10.1016/j.bmcl.2013.06.030 Sphingosine kinase 1 3
23845219 10.1016/j.bmcl.2013.06.030 Sphingosine kinase 2 2
23845219 10.1016/j.bmcl.2013.06.030 Plasma 2
23845219 10.1016/j.bmcl.2013.06.030 Sphingosine 1-phosphate receptor 3 1
23845219 10.1016/j.bmcl.2013.06.030 Sphingosine 1-phosphate receptor 1 1
25643074 10.1021/jm501760d Sphingosine kinase 1 1
25643074 10.1021/jm501760d Sphingosine kinase 2 1
25643074 10.1021/jm501760d Mus musculus 1
26985306 10.1021/acsmedchemlett.5b00304 Sphingosine kinase 1 1
26985306 10.1021/acsmedchemlett.5b00304 Sphingosine kinase 2 1

Data from ChEMBL 36 via Core Engine