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Compound Detail

CHEMBL287047

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COc1ccc(OC)c(CCN)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287047
Phase Preclinical
Structure Type MOL
InChI Key WNCUVUUEJZEATP-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

181.2
MW (Da)
1.20
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H15NO2
MW 181.24
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.05

Activity Summary

Ki 5 meas. best 5.55
EC50 2 meas. best 5.7
Kd 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin (5-HT) receptor
CHEMBL2094123
 Kd 6.85 6.85 141.2 2
Trace amine-associated receptor 1
CHEMBL5857
 EC50 5.7 5.7 2010.0 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.55 5.54 2820.0 3
5-hydroxytryptamine receptor 2C
CHEMBL324
 Ki 5.26 5.225 5520.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin (5-HT) receptor Kd = 141.25 nM 6.85 Affinity against 5-hydroxytryptamine receptors in rat fundus model 7365744
Serotonin (5-HT) receptor Kd = 141.25 nM 6.85 Competitive antagonist activity at 5-HT serotonin receptor in Sprague-Dawley rat... 278843
Trace amine-associated receptor 1 EC50 = 2010.0 nM 5.7 Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA1... 18602830
5-hydroxytryptamine receptor 2A Ki = 2820.0 nM 5.55 Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]ketanseri... 11563927
5-hydroxytryptamine receptor 2A Ki = 2820.0 nM 5.55 Displacement of [3H]ketanserin from rat 5HT2A expressed in mouse NIH/3T3 cell me... 28244748
5-hydroxytryptamine receptor 2A Ki = 3000.0 nM 5.52 Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxy... 10956215
5-hydroxytryptamine receptor 2C Ki = 5520.0 nM 5.26 Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytry... 10956215
5-hydroxytryptamine receptor 2C Ki = 6400.0 nM 5.19 Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergi... 11563927
Alpha-1A adrenergic receptor EC50 = 11000.0 nM 4.96 Alpha-1 adrenergic receptor agonist activity in rabbit ear artery 6118438

Literature References

PubMed DOI Target Context # Activities
18602830 10.1016/j.bmc.2008.06.009 Trace amine-associated receptor 1 2
- 10.6019/CHEMBL4513160 Pseudomonas aeruginosa 2
- 10.6019/CHEMBL3988442 Unchecked 2
7365744 10.1021/jm00177a017 Serotonin (5-HT) receptor 1
6118438 10.1021/jm00144a012 Alpha-1A adrenergic receptor 1
6118438 10.1021/jm00144a012 Oryctolagus cuniculus 1
10956215 10.1021/jm9906062 5-hydroxytryptamine receptor 2A 1
10956215 10.1021/jm9906062 5-hydroxytryptamine receptor 2C 1
11563927 10.1021/jm0100739 5-hydroxytryptamine receptor 2A 1
11563927 10.1021/jm0100739 5-hydroxytryptamine receptor 2C 1
11563927 10.1021/jm0100739 Serotonin receptor 2a and 2c (5HT2A and 5HT2C) 1
278843 10.1021/jm00206a022 Serotonin (5-HT) receptor 1
28244748 10.1021/acs.jmedchem.7b00085 5-hydroxytryptamine receptor 2A 1
- 10.6019/CHEMBL4513160 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine