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Compound Detail

CHEMBL4172856

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CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2ccccc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172856
Phase Preclinical
Structure Type MOL
InChI Key JDQOICVJUDEXEQ-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

681.7
MW (Da)
7.41
ALogP
6
HBA
0
HBD
81.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H37F6N3O5
MW 681.67
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.53

Activity Summary

Kd 4 meas. best 7.55
IC50 2 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylcholine:ceramide cholinephosphotransferase 2
CHEMBL3112379
 IC50 8.19 8.19 6.5 1
Phosphatidylcholine:ceramide cholinephosphotransferase 2
CHEMBL3112379
 Kd 7.55 7.2775 28.0 4
Phosphatidylcholine:ceramide cholinephosphotransferase 1
CHEMBL3611965
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylcholine:ceramide cholinephosphotransferase 2 IC50 = 6.5 nM 8.19 Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 ... 28505533
Phosphatidylcholine:ceramide cholinephosphotransferase 2 Kd = 28.0 nM 7.55 Binding affinity to full length C-terminal FLAG tagged human SMS2 D276A mutant e... 28505533
Phosphatidylcholine:ceramide cholinephosphotransferase 2 Kd = 30.0 nM 7.52 Binding affinity to full length C-terminal FLAG tagged human SMS2 H272A mutant e... 28505533
Phosphatidylcholine:ceramide cholinephosphotransferase 2 Kd = 38.0 nM 7.42 Binding affinity to full length C-terminal FLAG tagged human SMS2 expressed in H... 28505533
Phosphatidylcholine:ceramide cholinephosphotransferase 2 Kd = 240.0 nM 6.62 Binding affinity to full length C-terminal FLAG tagged human SMS2 S217A mutant e... 28505533
Phosphatidylcholine:ceramide cholinephosphotransferase 1 IC50 = 1000.0 nM 6.0 Inhibition of full length C-terminal FLAG tagged human SMS1 expressed in HEK293 ... 28505533

Literature References

PubMed DOI Target Context # Activities
28505533 10.1016/j.ejmech.2017.04.067 Phosphatidylcholine:ceramide cholinephosphotransferase 2 9
28505533 10.1016/j.ejmech.2017.04.067 Phosphatidylcholine:ceramide cholinephosphotransferase 1 1
28505533 10.1016/j.ejmech.2017.04.067 Unchecked 1

Data from ChEMBL 36 via Core Engine