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Compound Detail

CHEMBL417473

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CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@]3(C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417473
Phase Preclinical
Structure Type MOL
InChI Key UIYKUTOPDMMXAX-BEFAXECRSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

277.4
MW (Da)
3.01
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO
MW 277.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.32

Activity Summary

Ki 8 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.37 8.37 4.3 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 8.37 8.265 4.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.58 7.58 26.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.58 7.58 26.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.21 7.21 61.5 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.21 7.21 61.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 4.3 nM 8.37 Displacement of [3H]5-HT from over-expressed rat 5-hydroxytryptamine 7 receptor 10753471
Sodium-dependent serotonin transporter Ki = 4.3 nM 8.37 Displacement of [3H]5-HT from rat SERT 17228858
5-hydroxytryptamine receptor 7 Ki = 6.9 nM 8.16 Displacement of [3H]5-HT from rat 5-HT7 assessed as inhibition constant 37172474
D(2) dopamine receptor Ki = 26.0 nM 7.58 Displacement of [3H]raclopride from human Dopamine receptor D2A 10753471
D(2) dopamine receptor Ki = 26.0 nM 7.58 Displacement of [3H]raclopride from rat dopamine D2 receptor 17228858
5-hydroxytryptamine receptor 1A Ki = 61.5 nM 7.21 Binding affinity was measured on cloned rat 5-hydroxytryptamine 1A receptor whic... 10753471
5-hydroxytryptamine receptor 1A Ki = 62.0 nM 7.21 Displacement of [3H]8-OH-DPAT from rat 5HT1A receptor 17228858
5-hydroxytryptamine receptor 1A Ki = 61.5 nM 7.21 Displacement of [3H]8-OH-DPAT from human 5-HT1A assessed as inhibition constant 37172474

Literature References

PubMed DOI Target Context # Activities
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 7 1
10753471 10.1021/jm9911433 5-hydroxytryptamine receptor 1A 1
10753471 10.1021/jm9911433 D(2) dopamine receptor 1
17228858 10.1021/jm060959i D(2) dopamine receptor 1
17228858 10.1021/jm060959i 5-hydroxytryptamine receptor 1A 1
17228858 10.1021/jm060959i Sodium-dependent serotonin transporter 1
37172474 10.1016/j.ejmech.2023.115414 5-hydroxytryptamine receptor 7 1
37172474 10.1016/j.ejmech.2023.115414 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine