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Compound Detail

CHEMBL95873

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NS(=O)(=O)c1ccc2c(c1)CNC(CF)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95873
Phase Preclinical
Structure Type MOL
InChI Key JRESBJUYAQJNMA-UHFFFAOYSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
0.32
ALogP
3
HBA
2
HBD
72.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13FN2O2S
MW 244.29
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.59

Activity Summary

Ki 14 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phenylethanolamine N-methyltransferase
CHEMBL4617
 Ki 6.82 6.82 150.0 4
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 6.18 6.18 660.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phenylethanolamine N-methyltransferase Ki = 150.0 nM 6.82 In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-... 15771426
Phenylethanolamine N-methyltransferase Ki = 150.0 nM 6.82 In vitro binding affinity against human phenylethanolamine N-Methyltransferase 15634007
Phenylethanolamine N-methyltransferase Ki = 150.0 nM 6.82 Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-tra... 15317460
Phenylethanolamine N-methyltransferase Ki = 150.0 nM 6.82 Binding affinity to human PNMT expressed in Escherichia coli by radiochemical as... 16942016
Phenylethanolamine N-methyltransferase Ki = 660.0 nM 6.18 Affinity for bovine Phenylethanolamine N-Methyltransferase 10479290
Phenylethanolamine N-methyltransferase Ki = 660.0 nM 6.18 In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). 10543879
Phenylethanolamine N-methyltransferase Ki = 660.0 nM 6.18 Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT) 11495596

Literature References

PubMed DOI Target Context # Activities
10479290 10.1021/jm990045e Adrenergic receptor alpha-2 2
16942016 10.1021/jm060466d Phenylethanolamine N-methyltransferase 1
10479290 10.1021/jm990045e Phenylethanolamine N-methyltransferase 1
15317460 10.1021/jm0400653 No relevant target 1
15317460 10.1021/jm0400653 Unchecked 1
15317460 10.1021/jm0400653 Adrenergic receptor alpha-2 1
15317460 10.1021/jm0400653 Phenylethanolamine N-methyltransferase 1
15634007 10.1021/jm049368n Unchecked 1
15634007 10.1021/jm049368n Adrenergic receptor alpha-2 1
15634007 10.1021/jm049368n Phenylethanolamine N-methyltransferase 1
15771426 10.1021/jm049594x Unchecked 1
15771426 10.1021/jm049594x Alpha-2A adrenergic receptor 1
15771426 10.1021/jm049594x Phenylethanolamine N-methyltransferase 1
11495596 10.1021/jm010147g Unchecked 1
11495596 10.1021/jm010147g Adrenergic receptor alpha-2 1
11495596 10.1021/jm010147g Phenylethanolamine N-methyltransferase 1
10543879 10.1021/jm990086a Unchecked 1
10543879 10.1021/jm990086a Adrenergic receptor alpha-2 1
10543879 10.1021/jm990086a Phenylethanolamine N-methyltransferase 1
10479290 10.1021/jm990045e Bos taurus 1

Data from ChEMBL 36 via Core Engine