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Compound Detail

CHEMBL26717

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NS(=O)(=O)c1ccc2c(c1)CNCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26717
Phase Preclinical
Structure Type MOL
InChI Key UGLLZXSYRBMNOS-UHFFFAOYSA-N

Known Names

SK-29661
6
Targets
45
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

212.3
MW (Da)
-0.02
ALogP
3
HBA
2
HBD
72.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H12N2O2S
MW 212.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.11

Activity Summary

Ki 45 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.24 5.62 57.0 2
Phenylethanolamine N-methyltransferase
CHEMBL4617
 Ki 6.92 6.2662 120.0 13
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 6.55 6.2809 280.0 11
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.47 5.47 3400.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 4.0 4.0 100000.0 11
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 57.0 nM 7.24 Binding affinity to human PNMT-S-adenosyl-L-methionine complex 16279783
Phenylethanolamine N-methyltransferase Ki = 120.0 nM 6.92 Binding affinity to human wild type his-tagged PNMT 16279783
Phenylethanolamine N-methyltransferase Ki = 120.0 nM 6.92 Binding affinity to wild type human PNMT by liquid scintillation spectrometry in... 19171483
Phenylethanolamine N-methyltransferase Ki = 280.0 nM 6.55 In vitro binding affinity against human phenylethanolamine N-Methyltransferase 15634007
Phenylethanolamine N-methyltransferase Ki = 280.0 nM 6.55 Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT) 15261273
Phenylethanolamine N-methyltransferase Ki = 280.0 nM 6.55 Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-tra... 15317460
Phenylethanolamine N-methyltransferase Ki = 280.0 nM 6.55 Inhibitory activity against human PNMT 16169723
Phenylethanolamine N-methyltransferase Ki = 280.0 nM 6.55 Binding affinity to human PNMT expressed in Escherichia coli by radiochemical as... 16942016
Phenylethanolamine N-methyltransferase Ki = 280.0 nM 6.55 Binding affinity to human PNMT 17126018
Phenylethanolamine N-methyltransferase Ki = 280.0 nM 6.55 Inhibition of bovine PNMT by radiochemical assay 18024134
Phenylethanolamine N-methyltransferase Ki = 550.0 nM 6.26 In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl ... 10354406
Phenylethanolamine N-methyltransferase Ki = 550.0 nM 6.26 Inhibition of Phenylethanolamine N-methyl-transferase (PNMT) 9406590
Phenylethanolamine N-methyltransferase Ki = 550.0 nM 6.26 In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-... 9888838
Phenylethanolamine N-methyltransferase Ki = 550.0 nM 6.26 In vitro inhibition of bovine phenylethylamine N-methyl-transferase (PNMT) using... 3681890
Phenylethanolamine N-methyltransferase Ki = 560.0 nM 6.25 Affinity for bovine Phenylethanolamine N-Methyltransferase 10479290
Phenylethanolamine N-methyltransferase Ki = 560.0 nM 6.25 Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 10464018
Phenylethanolamine N-methyltransferase Ki = 560.0 nM 6.25 Inhibitory constant against bovine phenylethanolamine N-methyl-transferase 11412985
Phenylethanolamine N-methyltransferase Ki = 560.0 nM 6.25 Inhibitory potency against bovine phenylethanolamine N-Methyltransferase (PNMT) 14695818
Phenylethanolamine N-methyltransferase Ki = 560.0 nM 6.25 In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). 10543879
Phenylethanolamine N-methyltransferase Ki = 560.0 nM 6.25 Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT) 11495596

Literature References

PubMed DOI Target Context # Activities
7401111 10.1021/jm00182a005 Phenylethanolamine N-methyltransferase 8
16279783 10.1021/jm050568o Phenylethanolamine N-methyltransferase 6
10479290 10.1021/jm990045e Adrenergic receptor alpha-2 2
17126018 10.1016/j.bmc.2006.11.010 Adrenergic receptor alpha-2 2
18024134 10.1016/j.bmc.2007.08.066 Unchecked 2
19171483 10.1016/j.bmcl.2009.01.014 Phenylethanolamine N-methyltransferase 2
11412985 10.1016/s0960-894x(01)00245-1 Phenylethanolamine N-methyltransferase 2
10464018 10.1021/jm980734a Adrenergic receptor alpha-2 1
14695818 10.1021/jm0205752 No relevant target 1
14695818 10.1021/jm0205752 Unchecked 1
14695818 10.1021/jm0205752 Phenylethanolamine N-methyltransferase 1
11412985 10.1016/s0960-894x(01)00245-1 Unchecked 1
10464018 10.1021/jm980734a Unchecked 1
19171483 10.1016/j.bmcl.2009.01.014 Unchecked 1
10354406 10.1021/jm9807252 Adrenergic receptor alpha-2 1
10354406 10.1021/jm9807252 Phenylethanolamine N-methyltransferase 1
10091706 10.1016/s0960-894x(99)00022-0 Adrenergic receptor alpha-2 1
10091706 10.1016/s0960-894x(99)00022-0 Phenylethanolamine N-methyltransferase 1
10479290 10.1021/jm990045e Bos taurus 1
10479290 10.1021/jm990045e No relevant target 1

Data from ChEMBL 36 via Core Engine