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Compound Detail

CHEMBL41647

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

Basic Information

ChEMBL ID CHEMBL41647
Phase Preclinical
Structure Type MOL
InChI Key NCMRRZQCMRUVIY-UHFFFAOYSA-N
2
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
-0.66
ALogP
4
HBA
3
HBD
92.4
PSA (Ų)
0.64
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 C10H14N2O3S
MW 242.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.15

Activity Summary

Ki 18 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phenylethanolamine N-methyltransferase
CHEMBL4617
 Ki 7.28 6.88 52.0 4
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 6.47 6.47 340.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phenylethanolamine N-methyltransferase Ki = 52.0 nM 7.28 In vitro binding affinity against human phenylethanolamine N-Methyltransferase 15634007
Phenylethanolamine N-methyltransferase Ki = 52.0 nM 7.28 Inhibitory activity against human PNMT 16169723
Phenylethanolamine N-methyltransferase Ki = 52.0 nM 7.28 Binding affinity to human PNMT expressed in Escherichia coli by radiochemical as... 16942016
Phenylethanolamine N-methyltransferase Ki = 340.0 nM 6.47 Affinity for bovine Phenylethanolamine N-Methyltransferase 10479290
Phenylethanolamine N-methyltransferase Ki = 340.0 nM 6.47 Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase 10354406
Phenylethanolamine N-methyltransferase Ki = 340.0 nM 6.47 Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 10464018
Phenylethanolamine N-methyltransferase Ki = 340.0 nM 6.47 Inhibitory constant against bovine phenylethanolamine N-methyl-transferase 11412985
Phenylethanolamine N-methyltransferase Ki = 340.0 nM 6.47 In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). 10543879
Phenylethanolamine N-methyltransferase Ki = 340.0 nM 6.47 Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT) 11495596
Phenylethanolamine N-methyltransferase Ki = 2100.0 nM 5.68 Inhibitory constant against human phenylethanolamine N-methyl-transferase over-e... 11412985

Literature References

PubMed DOI Target Context # Activities
10479290 10.1021/jm990045e Adrenergic receptor alpha-2 2
11412985 10.1016/s0960-894x(01)00245-1 Phenylethanolamine N-methyltransferase 2
16942016 10.1021/jm060466d Phenylethanolamine N-methyltransferase 1
10479290 10.1021/jm990045e 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
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
11412985 10.1016/s0960-894x(01)00245-1 Unchecked 1
10464018 10.1021/jm980734a Unchecked 1
10464018 10.1021/jm980734a Adrenergic receptor alpha-2 1
10464018 10.1021/jm980734a Phenylethanolamine N-methyltransferase 1
10354406 10.1021/jm9807252 Unchecked 1
10354406 10.1021/jm9807252 Adrenergic receptor alpha-2 1
10354406 10.1021/jm9807252 Phenylethanolamine N-methyltransferase 1

Data from ChEMBL 36 via Core Engine