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Compound Detail

CHEMBL390718

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COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CN2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390718
Phase Preclinical
Structure Type MOL
InChI Key JODRRUQCPGURFJ-CPNJWEJPSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.57
ALogP
7
HBA
1
HBD
58.6
PSA (Ų)
0.68
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 C27H34N4O3
MW 462.59
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.24

Activity Summary

Ki 12 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 10.0 9.0367 0.1 3
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.89 8.19 1.3 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 8.35 7.95 4.5 3
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.05 7.59 8.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2C adrenergic receptor Ki = 0.1 nM 10.0 Displacement of [3H]rawolscine from human cloned adrenergic Alpha-2C receptor tr... 17407815
Alpha-2C adrenergic receptor Ki = 0.93 nM 9.03 Displacement of [3H]rawolscine from human cloned adrenergic Alpha-2C receptor tr... 17407815
Alpha-2A adrenergic receptor Ki = 1.3 nM 8.89 Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor tra... 17407815
Alpha-2A adrenergic receptor Ki = 2.4 nM 8.62 Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor tra... 17407815
Alpha-2B adrenergic receptor Ki = 4.5 nM 8.35 Displacement of [3H]rawolscine from human cloned adrenergic alpha-2B receptor tr... 17407815
Alpha-2C adrenergic receptor Ki = 8.3 nM 8.08 Displacement of [3H]rawolscine from human cloned adrenergic Alpha-2C receptor tr... 17407815
Sodium-dependent serotonin transporter Ki = 8.9 nM 8.05 Displacement of [3H]paroxetine from human cloned 5HTT receptor transfected in CH... 17407815
Alpha-2B adrenergic receptor Ki = 12.0 nM 7.92 Displacement of [3H]rawolscine from human cloned adrenergic alpha-2B receptor tr... 17407815
Sodium-dependent serotonin transporter Ki = 24.0 nM 7.62 Displacement of [3H]paroxetine from human cloned 5HTT receptor transfected in CH... 17407815
Alpha-2B adrenergic receptor Ki = 26.0 nM 7.58 Displacement of [3H]rawolscine from human cloned adrenergic alpha-2B receptor tr... 17407815
Sodium-dependent serotonin transporter Ki = 79.0 nM 7.1 Displacement of [3H]paroxetine from human cloned 5HTT receptor transfected in CH... 17407815
Alpha-2A adrenergic receptor Ki = 87.0 nM 7.06 Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor tra... 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