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Compound Detail

CHEMBL1831166

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COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1831166
Phase Preclinical
Structure Type MOL
InChI Key SAUWBVJOXSKPQX-UHFFFAOYSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
6.30
ALogP
4
HBA
0
HBD
26.6
PSA (Ų)
0.29
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 C29H31FN2O2
MW 458.58
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.99

Activity Summary

Ki 13 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.36 7.545 4.4 4
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.53 6.53 295.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.26 6.26 544.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.06 6.06 870.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.9 5.9 1270.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.87 5.87 1350.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.82 5.82 1510.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 5.53 5.43 2948.4 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.37 nM 8.36 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 4.37 nM 8.36 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 7.45 nM 8.13 Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat brain membr... 21899931
Sodium-dependent serotonin transporter Ki = 295.0 nM 6.53 Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells 21899931
D(3) dopamine receptor Ki = 544.0 nM 6.26 Displacement of [3H]YM-09151-2 from human D3 receptor expressed in CHO cells 21899931
D(2) dopamine receptor Ki = 870.0 nM 6.06 Displacement of [3H]YM-09151-2 from human D2 receptor expressed in CHO cells 21899931
5-hydroxytryptamine receptor 2A Ki = 1270.0 nM 5.9 Displacement of [3H]8-OH-DPAT from human 5HT2A receptor expressed in HEK cells 21899931
Sodium-dependent noradrenaline transporter Ki = 1350.0 nM 5.87 Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells 21899931
5-hydroxytryptamine receptor 1A Ki = 1510.0 nM 5.82 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK cells 21899931
Sigma non-opioid intracellular receptor 1 Ki = 2948.4 nM 5.53 Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane ... 21899931
Unchecked Ki = 4713.0 nM 5.33 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 4713.0 nM 5.33 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sodium-dependent dopamine transporter Ki = 5000.0 nM 5.3 Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells 21899931

Literature References

PubMed DOI Target Context # Activities
21899931 10.1016/j.ejmech.2011.08.031 Unchecked 16
21899931 10.1016/j.ejmech.2011.08.031 Histamine H1 receptor 4
21899931 10.1016/j.ejmech.2011.08.031 Substance-K receptor 2
21899931 10.1016/j.ejmech.2011.08.031 Glycine receptor subunit alpha-1 2
21899931 10.1016/j.ejmech.2011.08.031 Mu-type opioid receptor 2
21899931 10.1016/j.ejmech.2011.08.031 Muscarinic acetylcholine receptor M2 2
21899931 10.1016/j.ejmech.2011.08.031 Muscarinic acetylcholine receptor M1 2
21899931 10.1016/j.ejmech.2011.08.031 Cannabinoid receptor 2 2
21899931 10.1016/j.ejmech.2011.08.031 Cannabinoid receptor 1 2
21899931 10.1016/j.ejmech.2011.08.031 5-hydroxytryptamine receptor 2A 1
21899931 10.1016/j.ejmech.2011.08.031 5-hydroxytryptamine receptor 1A 1
21899931 10.1016/j.ejmech.2011.08.031 D(3) dopamine receptor 1
21899931 10.1016/j.ejmech.2011.08.031 D(2) dopamine receptor 1
21899931 10.1016/j.ejmech.2011.08.031 D(1A) dopamine receptor 1
21899931 10.1016/j.ejmech.2011.08.031 Sodium-dependent noradrenaline transporter 1
21899931 10.1016/j.ejmech.2011.08.031 Sodium-dependent serotonin transporter 1
21899931 10.1016/j.ejmech.2011.08.031 Sodium-dependent dopamine transporter 1
21899931 10.1016/j.ejmech.2011.08.031 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine