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Compound Detail

CHEMBL4092871

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CCCCCCCCOc1ccc(-c2noc([C@H]3CCCN3C(=N)N)n2)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092871
Phase Preclinical
Structure Type MOL
InChI Key ACUOAECMLLBZNL-QGZVFWFLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
5.53
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30F3N5O2
MW 453.51
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine kinase 1
CHEMBL2401605
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine kinase 1 Ki = 400.0 nM 6.4 Inhibition of recombinant mouse SPHK1 using sphingosine as substrate in presence... 28406646

Literature References

PubMed DOI Target Context # Activities
28406646 10.1021/acs.jmedchem.7b00233 Sphingosine kinase 1 1
28406646 10.1021/acs.jmedchem.7b00233 Sphingosine kinase 2 1
28406646 10.1021/acs.jmedchem.7b00233 Unchecked 1

Data from ChEMBL 36 via Core Engine