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Compound Detail

CHEMBL6409

CGS-19281A
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COc1ccc2c3c([nH]c2c1)C=NCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6409
Name CGS-19281A
Phase Preclinical
Structure Type MOL
InChI Key VTEZDUSEJVSZGQ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

200.2
MW (Da)
2.15
ALogP
2
HBA
1
HBD
37.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O
MW 200.24
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness 0.41

Activity Summary

Ki 8 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.75 7.75 18.0 2
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 5.57 5.57 2700.0 3
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 4.92 4.92 12000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 18.0 nM 7.75 Binding affinity at rat imidazoline receptor I-2 15013009
Unchecked Ki = 18.0 nM 7.75 Displacement of [3H]2-BFI from imidazoline receptor I-2 15013010
Phenylethanolamine N-methyltransferase Ki = 2700.0 nM 5.57 Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT) 10479290
Phenylethanolamine N-methyltransferase Ki = 2700.0 nM 5.57 Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 10464018
Phenylethanolamine N-methyltransferase Ki = 2700.0 nM 5.57 Ability to inhibit phenylethanolamine N-methyl-transferase (PNMT) 11495596
Adrenergic receptor alpha-2 Ki = 12000.0 nM 4.92 Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic rec... 10479290
Adrenergic receptor alpha-2 Ki = 12000.0 nM 4.92 The compound was tested in vitro for binding affinity against Alpha-2 adrenergic... 10464018
Adrenergic receptor alpha-2 Ki = 12000.0 nM 4.92 Binding affinity to alpha-2 adrenergic receptor by displacement of [3H]clonidine 11495596

Literature References

PubMed DOI Target Context # Activities
10479290 10.1021/jm990045e Adrenergic receptor alpha-2 2
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 2A 2
15013009 10.1016/j.bmcl.2003.11.078 Unchecked 1
15013009 10.1016/j.bmcl.2003.11.078 Adrenergic receptor alpha-2 1
12930153 10.1021/jm030080s 5-hydroxytryptamine receptor 5A 1
10479290 10.1021/jm990045e Phenylethanolamine N-methyltransferase 1
10464018 10.1021/jm980734a Phenylethanolamine N-methyltransferase 1
10464018 10.1021/jm980734a Adrenergic receptor alpha-2 1
10464018 10.1021/jm980734a Unchecked 1
15013010 10.1016/j.bmcl.2003.12.033 Unchecked 1
14643338 10.1016/j.bmcl.2003.09.027 5-hydroxytryptamine receptor 2C 1
11495596 10.1021/jm010147g Phenylethanolamine N-methyltransferase 1
11495596 10.1021/jm010147g Adrenergic receptor alpha-2 1
11495596 10.1021/jm010147g Unchecked 1

Data from ChEMBL 36 via Core Engine