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Compound Detail

CHEMBL281357

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CN1CCc2cccc3c2[C@H]1Cc1ccccc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281357
Phase Preclinical
Structure Type MOL
InChI Key BZKUYNBAFQJRDM-MRXNPFEDSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

235.3
MW (Da)
3.44
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H17N
MW 235.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.75

Activity Summary

Ki 9 meas. best 7.1
IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.1 7.1 80.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.1 7.1 80.0 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.06 7.06 88.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.28 6.28 527.0 3
D(1A) dopamine receptor
CHEMBL265
 Ki 6.14 6.14 717.0 1
Unchecked
CHEMBL612545
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 80.0 nM 7.1 Binding affinity was measured on cloned Human 5-hydroxytryptamine 1A receptor wh... 10753471
5-hydroxytryptamine receptor 1A Ki = 80.0 nM 7.1 In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytrypt... 8784448
5-hydroxytryptamine receptor 1A Ki = 80.0 nM 7.1 Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor express... 11311055
5-hydroxytryptamine receptor 7 Ki = 88.0 nM 7.06 Binding affinity against Rat 5-hydroxytryptamine 7 receptor using [3H]5-HT 10753471
5-hydroxytryptamine receptor 7 Ki = 88.0 nM 7.06 Displacement of [3H]5-HT from rat 5-hydroxytryptamine 7 receptor expressed in CH... 11311055
D(2) dopamine receptor Ki = 527.0 nM 6.28 Binding affinity was measured on cloned Human D2A Receptor which is labeled by [... 10753471
D(2) dopamine receptor Ki = 527.0 nM 6.28 Displacement of [3H]raclopride from human Dopamine receptor D2A 8784448
D(2) dopamine receptor Ki = 527.0 nM 6.28 Displacement of [3H]raclopride from human dopamine receptor D2A expressed in mou... 11311055
D(1A) dopamine receptor Ki = 717.0 nM 6.14 In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor... 8784448
Unchecked IC50 = 5900.0 nM 5.23 Inhibition of melanogenesis in mouse B16-4A5 cells after 72 hrs by spectrophotom... 23270663

Literature References

PubMed DOI Target Context # Activities
23270663 10.1016/j.bmc.2012.11.038 Unchecked 6
23270663 10.1016/j.bmc.2012.11.038 ADMET 2
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
8784448 10.1021/jm960189i 5-hydroxytryptamine receptor 1A 1
8784448 10.1021/jm960189i D(1A) dopamine receptor 1
8784448 10.1021/jm960189i D(2) dopamine receptor 1
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 7 1
11311055 10.1021/jm0108505 5-hydroxytryptamine receptor 1A 1
11311055 10.1021/jm0108505 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine