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Compound Detail

CHEMBL4162182

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CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162182
Phase Preclinical
Structure Type MOL
InChI Key MCDADOMPEINVRO-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
5.45
ALogP
4
HBA
0
HBD
45.5
PSA (Ų)
0.44
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F6N3O2
MW 511.47
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.17

Activity Summary

IC50 6 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylcholine:ceramide cholinephosphotransferase 2
CHEMBL3112379
 IC50 6.39 6.06 410.0 5
Phosphatidylcholine:ceramide cholinephosphotransferase 2
CHEMBL4523444
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylcholine:ceramide cholinephosphotransferase 2 IC50 = 410.0 nM 6.39 Inhibition of human SMS2 expressed in HEK293T cells using C2-ceramide as substra... 28505533
Phosphatidylcholine:ceramide cholinephosphotransferase 2 IC50 = 470.0 nM 6.33 Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 ... 28505533
Phosphatidylcholine:ceramide cholinephosphotransferase 2 IC50 = 950.0 nM 6.02 Inhibition of human SMS2 28505533
Phosphatidylcholine:ceramide cholinephosphotransferase 2 IC50 = 950.0 nM 6.02 Inhibition of human recombinant C-terminal FLAG-tagged SMS2 expressed in Freesty... 32088125
Phosphatidylcholine:ceramide cholinephosphotransferase 2 IC50 = 1100.0 nM 5.96 Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammali... 32088125
Phosphatidylcholine:ceramide cholinephosphotransferase 2 IC50 = 2900.0 nM 5.54 Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 ... 28505533

Literature References

PubMed DOI Target Context # Activities
28505533 10.1016/j.ejmech.2017.04.067 Phosphatidylcholine:ceramide cholinephosphotransferase 2 7
32088125 10.1016/j.bmc.2020.115376 Phosphatidylcholine:ceramide cholinephosphotransferase 2 2
28505533 10.1016/j.ejmech.2017.04.067 HEK-293T 1
28505533 10.1016/j.ejmech.2017.04.067 Phosphatidylcholine:ceramide cholinephosphotransferase 1 1
28505533 10.1016/j.ejmech.2017.04.067 Unchecked 1
32088125 10.1016/j.bmc.2020.115376 Phosphatidylcholine:ceramide cholinephosphotransferase 1 1

Data from ChEMBL 36 via Core Engine