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Compound Detail

CHEMBL64283

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c1ccc(CNCCOc2cccc3[nH]ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64283
Phase Preclinical
Structure Type MOL
InChI Key ZEHDEZWEFBOGNZ-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
3.34
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O
MW 266.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.69

Activity Summary

Ki 9 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 8.01 7.71 9.7 4
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.75 7.75 18.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.71 7.71 19.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.09 7.09 81.8 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.64 6.64 230.2 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.17 6.17 675.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 9.7 nM 8.01 Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor ... 10498215
D(2) dopamine receptor Ki = 9.7 nM 8.01 In vitro high binding affinity towards Dopamine receptor D2 by the displacement ... 10354409
5-hydroxytryptamine receptor 1A Ki = 18.0 nM 7.75 The compound was tested for binding affinity on [3H]8-OH-DPAT as specific ligand... 10354409
D(3) dopamine receptor Ki = 19.5 nM 7.71 Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell me... 10498215
D(2) dopamine receptor Ki = 39.3 nM 7.41 Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D... 10498215
D(2) dopamine receptor Ki = 39.3 nM 7.41 In vitro low binding affinity towards Dopamine receptor D2 by the displacement o... 10354409
D(2) dopamine receptor Ki = 81.8 nM 7.09 Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell me... 10498215
D(4) dopamine receptor Ki = 230.2 nM 6.64 Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in... 10498215
Adrenergic receptor alpha-1 Ki = 675.0 nM 6.17 In vitro binding affinity towards alpha-1 adrenergic receptor by the displacemen... 10354409

Literature References

PubMed DOI Target Context # Activities
10498215 10.1016/s0960-894x(99)00434-5 D(2) dopamine receptor 4
10354409 10.1021/jm990023s D(2) dopamine receptor 3
10498215 10.1016/s0960-894x(99)00434-5 D(3) dopamine receptor 1
10498215 10.1016/s0960-894x(99)00434-5 D(4) dopamine receptor 1
10354409 10.1021/jm990023s 5-hydroxytryptamine receptor 1A 1
10354409 10.1021/jm990023s Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine