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Compound Detail

CHEMBL290890

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O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CF)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290890
Phase Preclinical
Structure Type MOL
InChI Key ZVBJVGBGWLUEOH-UHFFFAOYSA-N
2
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

354.8
MW (Da)
3.12
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.89
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 C16H16ClFN2O2S
MW 354.83
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.12

Activity Summary

Ki 17 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phenylethanolamine N-methyltransferase
CHEMBL4617
 Ki 9.0 6.9013 1.0 8
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 6.13 6.13 740.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phenylethanolamine N-methyltransferase Ki = 1.0 nM 9.0 Inhibition of human PNMT K57A mutant 17845018
Phenylethanolamine N-methyltransferase Ki = 46.0 nM 7.34 Inhibition of wild type human PNMT 17845018
Phenylethanolamine N-methyltransferase Ki = 270.0 nM 6.57 In vitro binding affinity against recombinant human Phenylethanolamine N-methyl-... 15771426
Phenylethanolamine N-methyltransferase Ki = 270.0 nM 6.57 In vitro binding affinity against human phenylethanolamine N-Methyltransferase 15634007
Phenylethanolamine N-methyltransferase Ki = 270.0 nM 6.57 Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT) 15261273
Phenylethanolamine N-methyltransferase Ki = 270.0 nM 6.57 Inhibition of [3H]methyl-AdoMet binding to human phenylethanolamine N-methyl-tra... 15317460
Phenylethanolamine N-methyltransferase Ki = 270.0 nM 6.57 Binding affinity to human PNMT expressed in Escherichia coli by radiochemical as... 16942016
Phenylethanolamine N-methyltransferase Ki = 740.0 nM 6.13 Affinity for bovine Phenylethanolamine N-Methyltransferase 10479290
Phenylethanolamine N-methyltransferase Ki = 740.0 nM 6.13 Inhibitory constant against bovine phenylethanolamine N-methyl-transferase 11412985
Phenylethanolamine N-methyltransferase Ki = 740.0 nM 6.13 In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). 10543879
Phenylethanolamine N-methyltransferase Ki = 950.0 nM 6.02 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
17845018 10.1021/jm0703385 Phenylethanolamine N-methyltransferase 2
11412985 10.1016/s0960-894x(01)00245-1 Phenylethanolamine N-methyltransferase 2
15634007 10.1021/jm049368n Adrenergic receptor alpha-2 1
10479290 10.1021/jm990045e Phenylethanolamine N-methyltransferase 1
17845018 10.1021/jm0703385 Unchecked 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
15261273 10.1016/j.bmcl.2004.06.009 Phenylethanolamine N-methyltransferase 1
15634007 10.1021/jm049368n Unchecked 1
10479290 10.1021/jm990045e No relevant target 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
10543879 10.1021/jm990086a Unchecked 1
10543879 10.1021/jm990086a Adrenergic receptor alpha-2 1
10543879 10.1021/jm990086a Phenylethanolamine N-methyltransferase 1

Data from ChEMBL 36 via Core Engine