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Compound Detail

CHEMBL3086782

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CCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(=N)N)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086782
Phase Preclinical
Structure Type MOL
InChI Key JUZGDDYZTNXXNG-SFHVURJKSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
4.67
ALogP
4
HBA
2
HBD
92.0
PSA (Ų)
0.38
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 C21H31N5O
MW 369.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

Ki 9 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine kinase 1
CHEMBL4394
 Ki 6.0 5.19 1000.0 4
Sphingosine kinase 2
CHEMBL3023
 Ki 5.89 5.238 1300.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine kinase 1 Ki = 1000.0 nM 6.0 Inhibition of sphingosine kinase 1 (unknown origin) 24164513
Sphingosine kinase 2 Ki = 1300.0 nM 5.89 Inhibition of recombinant SK2 (unknown origin) expressed in Sf9 insect cells usi... 30889352
Sphingosine kinase 2 Ki = 1300.0 nM 5.89 Inhibition of recombinant human SphK2 expressed in Sf9 cells assessed as decreas... 33454547
Sphingosine kinase 2 Ki = 1300.0 nM 5.89 Broken Cell Assay: SLR080811, prepared as the HCl salt, was tested first at reco... -
Sphingosine kinase 1 Ki = 12000.0 nM 4.92 Inhibition of recombinant SK1 (unknown origin) expressed in Sf9 insect cells usi... 30889352
Sphingosine kinase 1 Ki = 12000.0 nM 4.92 Inhibition of recombinant human SphK1 expressed in Sf9 cells assessed as decreas... 33454547
Sphingosine kinase 1 Ki = 12000.0 nM 4.92 Broken Cell Assay: SLR080811, prepared as the HCl salt, was tested first at reco... -
Sphingosine kinase 2 Ki = 55000.0 nM 4.26 Scintillation Proximity Assay: SphK activity was measured by a scintillation pro... -
Sphingosine kinase 2 Ki = 55000.0 nM 4.26 Scintillation Proximity Assay: SphK activity was measured by a scintillation pro... -

Literature References

PubMed DOI Target Context # Activities
24164513 10.1021/jm401399c Sphingosine kinase 1 1
30889352 10.1021/acs.jmedchem.9b00162 Sphingosine kinase 1 1
30889352 10.1021/acs.jmedchem.9b00162 Sphingosine kinase 2 1
33454547 10.1016/j.ejmech.2021.113164 Sphingosine kinase 1 1
33454547 10.1016/j.ejmech.2021.113164 Sphingosine kinase 2 1

Data from ChEMBL 36 via Core Engine