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

CHEMBL476839

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
COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476839
Phase Preclinical
Structure Type MOL
InChI Key MJKRYUCQHJLOIV-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.34
ALogP
4
HBA
1
HBD
41.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32FNO3
MW 401.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.65

Activity Summary

Ki 13 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.74 8.74 1.8 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.84 6.84 143.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.36 6.36 439.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.33 6.33 466.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.3 6.3 498.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.29 6.29 508.0 1
Unchecked
CHEMBL612545
 Ki 6.17 6.17 676.0 1
Histamine H2 receptor
CHEMBL1941
 Ki 5.94 5.94 1156.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.84 5.84 1440.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.75 5.75 1759.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.58 5.58 2646.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.57 5.57 2708.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 5.31 5.31 4886.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.83 nM 8.74 Displacement of [3H]MDL from rat 5HT2A receptor expressed in GF62 cells by liqui... 19329329
Alpha-2C adrenergic receptor Ki = 143.0 nM 6.84 Inhibition of human cloned Alpha-2C adrenergic receptor by competitive binding e... 19329329
Histamine H1 receptor Ki = 439.0 nM 6.36 Inhibition of human cloned histamine H1 receptor by competitive binding experime... 19329329
5-hydroxytryptamine receptor 2B Ki = 466.0 nM 6.33 Inhibition of human cloned 5HT2B receptor by competitive binding experiment 19329329
5-hydroxytryptamine receptor 7 Ki = 498.0 nM 6.3 Inhibition of human cloned 5HT7 receptor by competitive binding experiment 19329329
5-hydroxytryptamine receptor 2C Ki = 508.0 nM 6.29 Inhibition of human cloned 5-HT2C receptor by competitive binding experiment 19329329
Unchecked Ki = 676.0 nM 6.17 Inhibition of human cloned sigma2 opioid receptor by competitive binding experim... 19329329
Histamine H2 receptor Ki = 1156.0 nM 5.94 Inhibition of human cloned histamine H2 receptor by competitive binding experime... 19329329
5-hydroxytryptamine receptor 1D Ki = 1440.0 nM 5.84 Inhibition of human cloned 5HT1D receptor by competitive binding experiment 19329329
D(1A) dopamine receptor Ki = 1759.0 nM 5.75 Inhibition of human cloned dopamine D1 receptor by competitive binding experimen... 19329329
Sodium-dependent serotonin transporter Ki = 2646.0 nM 5.58 Inhibition of human cloned SERT by competitive binding experiment 19329329
D(4) dopamine receptor Ki = 2708.0 nM 5.57 Inhibition of human cloned dopamine D4 receptor by competitive binding experimen... 19329329
5-hydroxytryptamine receptor 1B Ki = 4886.0 nM 5.31 Inhibition of human cloned 5HT1B receptor by competitive binding experiment 19329329

Literature References

PubMed DOI Target Context # Activities
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 5A 1
19329329 10.1016/j.bmc.2009.03.021 Kappa-type opioid receptor 1
19329329 10.1016/j.bmc.2009.03.021 Histamine H3 receptor 1
19329329 10.1016/j.bmc.2009.03.021 Histamine H2 receptor 1
19329329 10.1016/j.bmc.2009.03.021 Histamine H1 receptor 1
19329329 10.1016/j.bmc.2009.03.021 Beta-3 adrenergic receptor 1
19329329 10.1016/j.bmc.2009.03.021 D(1B) dopamine receptor 1
19329329 10.1016/j.bmc.2009.03.021 D(4) dopamine receptor 1
19329329 10.1016/j.bmc.2009.03.021 D(1A) dopamine receptor 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 7 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 6 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 1A 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 3A 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 2B 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 1E 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 1D 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 1B 1
19329329 10.1016/j.bmc.2009.03.021 No relevant target 1
19329329 10.1016/j.bmc.2009.03.021 D(2) dopamine receptor 1
19329329 10.1016/j.bmc.2009.03.021 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine