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Compound Detail

CHEMBL60068

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OCC1Cc2ccccc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60068
Phase Preclinical
Structure Type MOL
InChI Key ZSKDXMLMMQFHGW-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

163.2
MW (Da)
0.69
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.64
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 C10H13NO
MW 163.22
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 1.12

Activity Summary

Ki 10 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 5.96 5.8467 1100.0 6
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.18 5.18 6600.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phenylethanolamine N-methyltransferase Ki = 1100.0 nM 5.96 Affinity for bovine Phenylethanolamine N-Methyltransferase 10479290
Phenylethanolamine N-methyltransferase Ki = 1100.0 nM 5.96 In vitro inhibitory activity against bovine adrenal Phenylethanolamine N-Methylt... 10354406
Phenylethanolamine N-methyltransferase Ki = 1100.0 nM 5.96 Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 10464018
Phenylethanolamine N-methyltransferase Ki = 1100.0 nM 5.96 In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). 10543879
Phenylethanolamine N-methyltransferase Ki = 2400.0 nM 5.62 Inhibition of bovine adrenal Phenylethanolamine N-Methyltransferase 10354406
Phenylethanolamine N-methyltransferase Ki = 2400.0 nM 5.62 In vitro inhibitory activity measured against bovine adrenal phenylethanolamine ... 3351861
Adrenergic receptor alpha-2 Ki = 6600.0 nM 5.18 Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic rec... 10479290
Adrenergic receptor alpha-2 Ki = 6600.0 nM 5.18 Displacement of [3H]clonidine from Alpha-2 adrenergic receptor of rat cortical m... 10354406
Adrenergic receptor alpha-2 Ki = 6600.0 nM 5.18 Compound was tested in vitro for binding affinity against Alpha-2 adrenergic rec... 10464018
Adrenergic receptor alpha-2 Ki = 6600.0 nM 5.18 In vitro inhibition of [3H]clonidine binding at the alpha-2 adrenergic receptor. 10543879

Literature References

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