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Compound Detail

CHEMBL226636

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COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccc(F)cc4)CC3)C1CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226636
Phase Preclinical
Structure Type MOL
InChI Key CVKQUGPVDVFRAT-ONEGZZNKSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
3.29
ALogP
7
HBA
0
HBD
55.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30FN3O4
MW 467.54
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.27

Activity Summary

Ki 12 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.68 8.26 2.1 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 8.35 7.71 4.5 3
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.05 7.4167 9.0 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.85 7.4133 14.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 2.1 nM 8.68 Displacement of [3H]paroxetine from human cloned 5HTT receptor transfected in CH... 17407815
Alpha-2C adrenergic receptor Ki = 4.5 nM 8.35 Displacement of [3H]rawolscine from human cloned adrenergic Alpha-2C receptor tr... 17407815
Sodium-dependent serotonin transporter Ki = 5.6 nM 8.25 Displacement of [3H]paroxetine from human cloned 5HTT receptor transfected in CH... 17407815
Alpha-2A adrenergic receptor Ki = 9.0 nM 8.05 Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor tra... 17407815
Alpha-2B adrenergic receptor Ki = 14.0 nM 7.85 Displacement of [3H]rawolscine from human cloned adrenergic alpha-2B receptor tr... 17407815
Sodium-dependent serotonin transporter Ki = 14.0 nM 7.85 Displacement of [3H]paroxetine from human cloned 5HTT receptor transfected in CH... 17407815
Alpha-2C adrenergic receptor Ki = 23.0 nM 7.64 Displacement of [3H]rawolscine from human cloned adrenergic Alpha-2C receptor tr... 17407815
Alpha-2B adrenergic receptor Ki = 25.0 nM 7.6 Displacement of [3H]rawolscine from human cloned adrenergic alpha-2B receptor tr... 17407815
Alpha-2A adrenergic receptor Ki = 54.0 nM 7.27 Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor tra... 17407815
Alpha-2C adrenergic receptor Ki = 72.0 nM 7.14 Displacement of [3H]rawolscine from human cloned adrenergic Alpha-2C receptor tr... 17407815
Alpha-2A adrenergic receptor Ki = 117.0 nM 6.93 Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor tra... 17407815
Alpha-2B adrenergic receptor Ki = 162.0 nM 6.79 Displacement of [3H]rawolscine from human cloned adrenergic alpha-2B receptor tr... 17407815

Literature References

PubMed DOI Target Context # Activities
17407815 10.1016/j.bmc.2007.03.053 Sodium-dependent serotonin transporter 15
17407815 10.1016/j.bmc.2007.03.053 Adrenergic receptor alpha-2 6
17407815 10.1016/j.bmc.2007.03.053 Alpha-2A adrenergic receptor 3
17407815 10.1016/j.bmc.2007.03.053 Alpha-2B adrenergic receptor 3
17407815 10.1016/j.bmc.2007.03.053 Alpha-2C adrenergic receptor 3

Data from ChEMBL 36 via Core Engine