Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL413105

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)C1CCc2ccc3[nH]ccc3c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413105
Phase Preclinical
Structure Type MOL
InChI Key HENBLLXAHPTGHX-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
2.59
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N2
MW 214.31
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness 0.04

Activity Summary

Ki 7 meas. best 7.92
IC50 3 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 7.92 7.92 12.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.82 7.5 15.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.62 7.07 24.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 IC50 7.09 7.09 82.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 6.57 6.57 270.0 1
D(3) dopamine receptor
CHEMBL3138
 Ki 6.42 6.42 383.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 5.74 5.74 1840.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 4.71 4.71 19700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 12.0 nM 7.92 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... 7783153
5-hydroxytryptamine receptor 1A Ki = 15.0 nM 7.82 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A recept... 7783153
D(2) dopamine receptor Ki = 24.0 nM 7.62 Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-861... 7783153
5-hydroxytryptamine receptor 1A Ki = 66.0 nM 7.18 In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH... 8340910
5-hydroxytryptamine receptor 1A IC50 = 82.0 nM 7.09 In vitro binding activity against 5-hydroxytryptamine 1A receptor from homogeniz... 2571729
5-hydroxytryptamine receptor 1B Ki = 270.0 nM 6.57 In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D recept... 7783153
D(2) dopamine receptor Ki = 300.0 nM 6.52 Displacement of [3H]spiperone from dopamine receptor D2 8340910
D(3) dopamine receptor Ki = 383.0 nM 6.42 In vitro binding affinity against cloned mammalian Dopamine receptor D3 expresse... 7783153
D(2) dopamine receptor IC50 = 1840.0 nM 5.74 In vitro binding activity against dopamine receptor D2 from homogenized rat brai... 2571729
D(1A) dopamine receptor IC50 = 19700.0 nM 4.71 In vitro binding activity against dopamine receptor D1 from homogenized rat brai... 2571729

Literature References

PubMed DOI Target Context # Activities
2571729 10.1021/jm00130a008 Rattus norvegicus 7
8340910 10.1021/jm00067a002 Rattus norvegicus 7
3084784 10.1021/jm00155a011 Rattus norvegicus 3
2571729 10.1021/jm00130a008 D(2) dopamine receptor 1
2571729 10.1021/jm00130a008 D(1A) dopamine receptor 1
2571729 10.1021/jm00130a008 5-hydroxytryptamine receptor 1A 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1A 1
7783153 10.1021/jm00012a022 D(2) dopamine receptor 1
7783153 10.1021/jm00012a022 D(3) dopamine receptor 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1D 1
7783153 10.1021/jm00012a022 5-hydroxytryptamine receptor 1B 1
3084784 10.1021/jm00155a011 Dopamine receptor 1
3084784 10.1021/jm00155a011 Mus musculus 1
8340910 10.1021/jm00067a002 D(2) dopamine receptor 1
8340910 10.1021/jm00067a002 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine