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

CHEMBL28209

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
COc1ccccc1N1CCN(CCCCC2CCCc3c(OC)cccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL28209
Phase Preclinical
Structure Type MOL
InChI Key FKAHRAYTSLFRRL-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

408.6
MW (Da)
5.12
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N2O2
MW 408.59
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.60

Activity Summary

IC50 6 meas. best 8.76
Ki 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 8.76 8.76 1.7 2
D(2) dopamine receptor
CHEMBL339
 Ki 8.3 8.3 5.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 7.81 7.81 15.4 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.37 7.37 43.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.19 7.19 65.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 7.11 7.11 78.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A IC50 = 1.73 nM 8.76 Binding affinity against serotonin 5-hydroxytryptamine 1A receptor in rat hippoc... 8759642
5-hydroxytryptamine receptor 1A IC50 = 1.73 nM 8.76 In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor ... 7699710
D(2) dopamine receptor Ki = 5.0 nM 8.3 Displacement of [3H]spiperone from Dopamine receptor D2 of rat corpora striata s... -
D(2) dopamine receptor IC50 = 15.4 nM 7.81 Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H... 8759642
D(2) dopamine receptor IC50 = 15.4 nM 7.81 In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperido... 7699710
D(4) dopamine receptor Ki = 43.0 nM 7.37 Displacement of [3H]YM-09151-2 from human Dopamine receptor D4.2 expressed in ba... -
Adrenergic receptor alpha-1 Ki = 65.0 nM 7.19 Displacement of [3H]prazosin from Alpha-1 adrenergic receptor of rat cerebral co... -
Adrenergic receptor alpha-1 IC50 = 78.3 nM 7.11 Binding affinity against Alpha-1 adrenergic receptor in rat brain membrane using... 8759642
Adrenergic receptor alpha-1 IC50 = 78.3 nM 7.11 In vitro binding affinity measured on alpha-1 adrenergic receptor using [3H]praz... 7699710

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00218-7 Unchecked 2
- 10.1016/S0960-894X(97)00218-7 D(4) dopamine receptor 1
- 10.1016/S0960-894X(97)00218-7 D(2) dopamine receptor 1
- 10.1016/S0960-894X(97)00218-7 Adrenergic receptor alpha-1 1
8759642 10.1021/jm960087s 5-hydroxytryptamine receptor 1A 1
8759642 10.1021/jm960087s D(2) dopamine receptor 1
8759642 10.1021/jm960087s Adrenergic receptor alpha-1 1
8759642 10.1021/jm960087s Unchecked 1
8759642 10.1021/jm960087s Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1
7699710 10.1021/jm00006a013 5-hydroxytryptamine receptor 1A 1
7699710 10.1021/jm00006a013 Serotonin 2 (5-HT2) receptor 1
7699710 10.1021/jm00006a013 D(2) dopamine receptor 1
7699710 10.1021/jm00006a013 Adrenergic receptor alpha-1 1
7699710 10.1021/jm00006a013 Sigma non-opioid intracellular receptor 1 1
7699710 10.1021/jm00006a013 Unchecked 1
7699710 10.1021/jm00006a013 Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine