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Compound Detail

CHEMBL3287036

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CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3287036
Phase Preclinical
Structure Type MOL
InChI Key MPZXLTZVPUSTFY-SOFYXZRVSA-N
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
3.34
ALogP
5
HBA
1
HBD
72.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2O3S
MW 348.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.65

Activity Summary

Ki 9 meas. best 5.37
IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine kinase 2
CHEMBL3023
 IC50 5.37 5.37 4300.0 1
Sphingosine kinase 2
CHEMBL3023
 Ki 5.37 5.21 4300.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine kinase 2 IC50 = 4300.0 nM 5.37 Inhibition of human SphK2 using sphingosine as substrate in presence of [gamma-3... 28408190
Sphingosine kinase 2 Ki = 4300.0 nM 5.37 Inhibition of SphK2 (unknown origin) using sphingosine and [gamma-32P]ATP as sub... 24471412
Sphingosine kinase 2 Ki = 6400.0 nM 5.19 Inhibition of human recombinant SphK2 expressed in Sf9 cells assessed as radiola... 25643074
Sphingosine kinase 2 Ki = 6400.0 nM 5.19 Inhibition of SphK2 (unknown origin) 25862200
Sphingosine kinase 2 Ki = 6400.0 nM 5.19 Inhibition of recombinant SK2 (unknown origin) using sphingosine as substrate an... 26780304
Sphingosine kinase 2 Ki = 6400.0 nM 5.19 Inhibition of SphK2 (unknown origin) 26985306
Sphingosine kinase 2 Ki = 6400.0 nM 5.19 Inhibition of recombinant human SPHK2 at using sphingosine as substrate after 30... 28406646
Sphingosine kinase 2 Ki = 6400.0 nM 5.19 Inhibition of SK2 (unknown origin) expressed in cell lysates using Sph as substr... 30889352
Sphingosine kinase 2 Ki = 6400.0 nM 5.19 Inhibition of recombinant SphK2 (unknown origin) using sphingosine as substrate ... 32919113
Sphingosine kinase 2 Ki = 6500.0 nM 5.19 Inhibition of recombinant SphK2 (unknown origin) using sphingosine as substrate ... 37586181

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24471412 10.1021/jm4011687 Sphingosine kinase 2 1
25643074 10.1021/jm501760d Sphingosine kinase 2 1
25862200 10.1016/j.bmcl.2015.03.041 Sphingosine kinase 2 1
26780304 10.1021/acs.jmedchem.5b01439 Sphingosine kinase 2 1
26985306 10.1021/acsmedchemlett.5b00304 Sphingosine kinase 1 1
26985306 10.1021/acsmedchemlett.5b00304 Sphingosine kinase 2 1
28408190 10.1016/j.bmc.2017.03.059 Sphingosine kinase 1 1
28408190 10.1016/j.bmc.2017.03.059 Sphingosine kinase 2 1
28406646 10.1021/acs.jmedchem.7b00233 Sphingosine kinase 2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30889352 10.1021/acs.jmedchem.9b00162 Sphingosine kinase 2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
32919113 10.1016/j.ejmech.2020.112713 Sphingosine kinase 2 1
37586181 10.1016/j.bmc.2023.117441 Sphingosine kinase 2 1

Data from ChEMBL 36 via Core Engine