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Compound Detail

CHEMBL178695

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O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CNC(CF)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178695
Phase Preclinical
Structure Type MOL
InChI Key GFLULHGGFBMVRA-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
1.51
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14F4N2O2S
MW 326.31
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.96

Activity Summary

Ki 8 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phenylethanolamine N-methyltransferase
CHEMBL4617
 Ki 6.89 6.89 130.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phenylethanolamine N-methyltransferase Ki = 130.0 nM 6.89 In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-... 15771426
Phenylethanolamine N-methyltransferase Ki = 130.0 nM 6.89 In vitro binding affinity against human phenylethanolamine N-Methyltransferase 15634007
Phenylethanolamine N-methyltransferase Ki = 130.0 nM 6.89 Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-tra... 15317460
Phenylethanolamine N-methyltransferase Ki = 130.0 nM 6.89 Binding affinity to human PNMT expressed in Escherichia coli by radiochemical as... 16942016

Literature References

PubMed DOI Target Context # Activities
15771426 10.1021/jm049594x Phenylethanolamine N-methyltransferase 1
15771426 10.1021/jm049594x Alpha-2A adrenergic receptor 1
15771426 10.1021/jm049594x Unchecked 1
15634007 10.1021/jm049368n Phenylethanolamine N-methyltransferase 1
15634007 10.1021/jm049368n Adrenergic receptor alpha-2 1
15634007 10.1021/jm049368n Unchecked 1
15317460 10.1021/jm0400653 Phenylethanolamine N-methyltransferase 1
15317460 10.1021/jm0400653 Adrenergic receptor alpha-2 1
15317460 10.1021/jm0400653 Unchecked 1
15317460 10.1021/jm0400653 No relevant target 1
16942016 10.1021/jm060466d Unchecked 1
16942016 10.1021/jm060466d Adrenergic receptor alpha-2 1
16942016 10.1021/jm060466d Phenylethanolamine N-methyltransferase 1

Data from ChEMBL 36 via Core Engine