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Compound Detail

CHEMBL26828

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Ic1ccc2c(c1)CNCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26828
Phase Preclinical
Structure Type MOL
InChI Key FFCFXJXBXUOFIU-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

259.1
MW (Da)
1.94
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H10IN
MW 259.09
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.66

Activity Summary

Ki 13 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phenylethanolamine N-methyltransferase
CHEMBL4617
 Ki 7.4 6.0617 40.0 6
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.66 6.66 220.0 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 6.66 6.66 220.0 1
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 6.66 6.66 220.0 1
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 6.43 6.43 370.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phenylethanolamine N-methyltransferase Ki = 40.0 nM 7.4 Binding affinity to human wild type his-tagged PNMT 16279783
Phenylethanolamine N-methyltransferase Ki = 93.0 nM 7.03 Inhibitory activity against human PNMT 16169723
Phenylethanolamine N-methyltransferase Ki = 130.0 nM 6.89 Binding affinity to human PNMT V53A mutant 16279783
Alpha-2A adrenergic receptor Ki = 220.0 nM 6.66 Inhibitory potency against alpha-2-adrenoceptor 14695818
Adrenergic receptor alpha-2 Ki = 220.0 nM 6.66 In vitro inhibitory activity against Alpha-2 adrenergic receptor using [3H]cloni... 9888838
Adrenergic receptor alpha-2 Ki = 220.0 nM 6.66 Displacement of [3H]clonidine from Adrenergic alpha-2 receptor 16169723
Phenylethanolamine N-methyltransferase Ki = 370.0 nM 6.43 Inhibitory potency against bovine phenylethanolamine N-Methyltransferase (PNMT) 14695818
Phenylethanolamine N-methyltransferase Ki = 370.0 nM 6.43 In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl-... 9888838
Phenylethanolamine N-methyltransferase Ki = 740.0 nM 6.13 Binding affinity to human PNMT K57A mutant 16279783
Phenylethanolamine N-methyltransferase Ki = 17900.0 nM 4.75 Binding affinity to human PNMT E219A mutant 16279783
Phenylethanolamine N-methyltransferase Ki = 67000.0 nM 4.17 Binding affinity to human PNMT D267A mutant 16279783

Literature References

PubMed DOI Target Context # Activities
16279783 10.1021/jm050568o Phenylethanolamine N-methyltransferase 5
10091706 10.1016/s0960-894x(99)00022-0 Phenylethanolamine N-methyltransferase 1
10091706 10.1016/s0960-894x(99)00022-0 Adrenergic receptor alpha-2 1
14695818 10.1021/jm0205752 Phenylethanolamine N-methyltransferase 1
14695818 10.1021/jm0205752 Alpha-2A adrenergic receptor 1
14695818 10.1021/jm0205752 Unchecked 1
14695818 10.1021/jm0205752 No relevant target 1
9888838 10.1021/jm980429p Phenylethanolamine N-methyltransferase 1
9888838 10.1021/jm980429p Adrenergic receptor alpha-2 1
9888838 10.1021/jm980429p Unchecked 1
16169723 10.1016/j.bmcl.2005.08.033 Phenylethanolamine N-methyltransferase 1
16169723 10.1016/j.bmcl.2005.08.033 Adrenergic receptor alpha-2 1
16169723 10.1016/j.bmcl.2005.08.033 Unchecked 1
17845018 10.1021/jm0703385 Unchecked 1

Data from ChEMBL 36 via Core Engine