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Compound Detail

CHEMBL1774554

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CCCCCCCCCCCCCCCCNC(=O)C1(C(=N)N)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774554
Phase Preclinical
Structure Type MOL
InChI Key FLZRHVDSSQQWGE-UHFFFAOYSA-N
Parent Compound CHEMBL1789816
Active Moiety CHEMBL1789816
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.6
MW (Da)
5.30
ALogP
2
HBA
3
HBD
79.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H42ClN3O
MW 388.04
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness -0.10

Activity Summary

Ki 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine kinase 1
CHEMBL4394
 Ki 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine kinase 1 Ki = 5400.0 nM 5.27 Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cell... 21495716

Literature References

PubMed DOI Target Context # Activities
21495716 10.1021/jm2001053 Sphingosine kinase 1 1
21495716 10.1021/jm2001053 Sphingosine kinase 2 1
21495716 10.1021/jm2001053 Unchecked 1

Data from ChEMBL 36 via Core Engine