Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL60434

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1Cc2ccccc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60434
Phase Preclinical
Structure Type MOL
InChI Key UEKQPSAKUNXFHL-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

147.2
MW (Da)
1.72
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13N
MW 147.22
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 1.10

Activity Summary

Ki 15 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.12 6.112 760.0 5
Unchecked
CHEMBL612545
 Ki 6.12 6.12 760.0 1
Phenylethanolamine N-methyltransferase
CHEMBL2331
 Ki 5.85 5.6444 1400.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 760.0 nM 6.12 Compound was tested in vitro for its affinity towards rat Alpha-2 adrenergic rec... 10479290
Adrenergic receptor alpha-2 Ki = 760.0 nM 6.12 In vitro binding affinity towards cortical membranes of male Sprague-Dawley rats... 10354406
Adrenergic receptor alpha-2 Ki = 760.0 nM 6.12 The compound was tested in vitro for binding affinity against Alpha-2 adrenergic... 10464018
Adrenergic receptor alpha-2 Ki = 760.0 nM 6.12 In vitro inhibition of [3H]clonidine binding at the alpha-2 adrenergic receptor. 10543879
Unchecked Ki = 760.0 nM 6.12 Displacement of [3H]clonidine from adrenergic alpha-1 receptor in Sprague-Dawley... 18024134
Adrenergic receptor alpha-2 Ki = 840.0 nM 6.08 In vitro for binding affinity against Alpha-2 adrenergic receptor by radioligand... 8784452
Phenylethanolamine N-methyltransferase Ki = 1400.0 nM 5.85 Inhibition of bovine PNMT by radiochemical assay 18024134
Phenylethanolamine N-methyltransferase Ki = 2100.0 nM 5.68 Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT) 10479290
Phenylethanolamine N-methyltransferase Ki = 2100.0 nM 5.68 In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl ... 10354406
Phenylethanolamine N-methyltransferase Ki = 2100.0 nM 5.68 Inhibition of PNMT (Phenylethanolamine N-Methyltransferase) in vitro 10464018
Phenylethanolamine N-methyltransferase Ki = 2100.0 nM 5.68 In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase). 10543879
Phenylethanolamine N-methyltransferase Ki = 2130.0 nM 5.67 In vitro for inhibition of Phenylethanolamine N-Methyltransferase (PNMT) 8784452
Phenylethanolamine N-methyltransferase Ki = 3000.0 nM 5.52 In vitro inhibitory activity against bovine adrenal phenylethanolamine N-methyl ... 10354406
Phenylethanolamine N-methyltransferase Ki = 3000.0 nM 5.52 Inhibition of phenylethanolamine N-methyl-transferase (PNMT) 3339613
Phenylethanolamine N-methyltransferase Ki = 3000.0 nM 5.52 In vitro inhibitory activity measured against bovine adrenal phenylethanolamine ... 3351861

Literature References

PubMed DOI Target Context # Activities
10479290 10.1021/jm990045e Adrenergic receptor alpha-2 2
18024134 10.1016/j.bmc.2007.08.066 Unchecked 2
10354406 10.1021/jm9807252 Phenylethanolamine N-methyltransferase 2
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
8784452 10.1021/jm9508292 Phenylethanolamine N-methyltransferase 1
8784452 10.1021/jm9508292 Adrenergic receptor alpha-2 1
8784452 10.1021/jm9508292 Unchecked 1
3339613 10.1021/jm00397a029 Phenylethanolamine N-methyltransferase 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
18024134 10.1016/j.bmc.2007.08.066 Phenylethanolamine N-methyltransferase 1
10479290 10.1021/jm990045e Phenylethanolamine N-methyltransferase 1

Data from ChEMBL 36 via Core Engine