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Compound Detail

CHEMBL4755938

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CCCCCCCCCCn1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)c2ccccc21.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755938
Phase Preclinical
Structure Type MOL
InChI Key AKMMADIWBSJCSQ-FTBISJDPSA-N
Parent Compound CHEMBL4802961
Active Moiety CHEMBL4802961
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
5.86
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H37ClN6O
MW 473.07
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

Ki 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine kinase 2
CHEMBL3023
 Ki 9.52 9.52 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine kinase 2 Ki = 0.3 nM 9.52 Inhibition of recombinant human Sphk2 expressed in baculovirus infected Sf9 inse... 33445156

Literature References

PubMed DOI Target Context # Activities
33445156 10.1016/j.ejmech.2020.113121 Sphingosine kinase 1 2
33445156 10.1016/j.ejmech.2020.113121 Sphingosine kinase 2 2
33445156 10.1016/j.ejmech.2020.113121 Unchecked 1

Data from ChEMBL 36 via Core Engine