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Compound Detail

CHEMBL59994

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CCC1Cc2ccccc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59994
Phase Preclinical
Structure Type MOL
InChI Key DQJWABGLXUIRKS-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

161.2
MW (Da)
2.11
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.66
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 C11H15N
MW 161.25
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.70

Activity Summary

Ki 9 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.18 6.1725 660.0 4
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 4.62 4.62 23900.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 660.0 nM 6.18 In vitro binding affinity towards cortical membranes of male Sprague-Dawley rats... 10354406
Adrenergic receptor alpha-2 Ki = 670.0 nM 6.17 Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic rec... 10479290
Adrenergic receptor alpha-2 Ki = 670.0 nM 6.17 The compound was tested in vitro for binding affinity against Alpha-2 adrenergic... 10464018
Adrenergic receptor alpha-2 Ki = 670.0 nM 6.17 In vitro inhibition of [3H]clonidine binding at the alpha-2 adrenergic receptor. 10543879
Phenylethanolamine N-methyltransferase Ki = 24000.0 nM 4.62 Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT) 10479290
Phenylethanolamine N-methyltransferase Ki = 24000.0 nM 4.62 In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl ... 10354406
Phenylethanolamine N-methyltransferase Ki = 24000.0 nM 4.62 Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 10464018
Phenylethanolamine N-methyltransferase Ki = 23900.0 nM 4.62 In vitro inhibitory activity measured against bovine adrenal phenylethanolamine ... 3351861
Phenylethanolamine N-methyltransferase Ki = 24000.0 nM 4.62 In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). 10543879

Literature References

PubMed DOI Target Context # Activities
10479290 10.1021/jm990045e Adrenergic receptor alpha-2 2
10479290 10.1021/jm990045e Phenylethanolamine N-methyltransferase 1
10354406 10.1021/jm9807252 Phenylethanolamine N-methyltransferase 1
10354406 10.1021/jm9807252 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
3351861 10.1021/jm00399a024 Phenylethanolamine N-methyltransferase 1
10543879 10.1021/jm990086a Phenylethanolamine N-methyltransferase 1
10543879 10.1021/jm990086a Adrenergic receptor alpha-2 1
10543879 10.1021/jm990086a Unchecked 1

Data from ChEMBL 36 via Core Engine