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Compound Detail

CHEMBL38681

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Clc1ccc2c(c1Cl)CNCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38681
Phase Preclinical
Structure Type MOL
InChI Key IADAQXMUWITWNG-UHFFFAOYSA-N
4
Targets
18
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

216.1
MW (Da)
3.03
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 C10H11Cl2N
MW 216.11
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.58

Activity Summary

Ki 18 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phenylethanolamine N-methyltransferase
CHEMBL4617
 Ki 8.0 5.72 10.0 5
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 6.66 6.596 220.0 5
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.35 5.35 4500.0 3
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phenylethanolamine N-methyltransferase Ki = 10.0 nM 8.0 Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT) 15261273
Phenylethanolamine N-methyltransferase Ki = 220.0 nM 6.66 Inhibitory constant against bovine phenylethanolamine N-methyl-transferase 11412985
Phenylethanolamine N-methyltransferase Ki = 260.0 nM 6.58 Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT) 10479290
Phenylethanolamine N-methyltransferase Ki = 260.0 nM 6.58 Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 10464018
Phenylethanolamine N-methyltransferase Ki = 260.0 nM 6.58 Inhibitory potency against bovine phenylethanolamine N-Methyltransferase (PNMT) 14695818
Phenylethanolamine N-methyltransferase Ki = 260.0 nM 6.58 Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT) 11495596
Phenylethanolamine N-methyltransferase Ki = 280.0 nM 6.55 Inhibitory constant against human phenylethanolamine N-methyl-transferase over-e... 11412985
Phenylethanolamine N-methyltransferase Ki = 4400.0 nM 5.36 Binding affinity to human wild type his-tagged PNMT 16279783
Adrenergic receptor alpha-2 Ki = 4500.0 nM 5.35 Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic rec... 10479290
Adrenergic receptor alpha-2 Ki = 4500.0 nM 5.35 The compound was tested in vitro for binding affinity against Alpha-2 adrenergic... 10464018
Alpha-2A adrenergic receptor Ki = 4500.0 nM 5.35 Inhibitory potency against alpha-2-adrenoceptor 14695818
Adrenergic receptor alpha-2 Ki = 4500.0 nM 5.35 Binding affinity to alpha-2 adrenergic receptor by displacement of [3H]clonidine 11495596
Phenylethanolamine N-methyltransferase Ki = 22500.0 nM 4.65 Binding affinity to human PNMT V53A mutant 16279783
Phenylethanolamine N-methyltransferase Ki = 90600.0 nM 4.04 Binding affinity to human PNMT K57A mutant 16279783

Literature References

PubMed DOI Target Context # Activities
16279783 10.1021/jm050568o Phenylethanolamine N-methyltransferase 5
10479290 10.1021/jm990045e Adrenergic receptor alpha-2 2
11412985 10.1016/s0960-894x(01)00245-1 Phenylethanolamine N-methyltransferase 2
10091706 10.1016/s0960-894x(99)00022-0 Adrenergic receptor alpha-2 1
10464018 10.1021/jm980734a Phenylethanolamine N-methyltransferase 1
10464018 10.1021/jm980734a Adrenergic receptor alpha-2 1
10464018 10.1021/jm980734a Unchecked 1
10091706 10.1016/s0960-894x(99)00022-0 Phenylethanolamine N-methyltransferase 1
11412985 10.1016/s0960-894x(01)00245-1 Unchecked 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
11495596 10.1021/jm010147g Phenylethanolamine N-methyltransferase 1
11495596 10.1021/jm010147g Adrenergic receptor alpha-2 1
11495596 10.1021/jm010147g Unchecked 1
15261273 10.1016/j.bmcl.2004.06.009 Phenylethanolamine N-methyltransferase 1
10479290 10.1021/jm990045e Phenylethanolamine N-methyltransferase 1

Data from ChEMBL 36 via Core Engine