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Compound Detail

CHEMBL64508

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Oc1cccc(OCCNCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64508
Phase Preclinical
Structure Type MOL
InChI Key VBTFJGYCISLKEQ-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.56
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.77
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 C15H17NO2
MW 243.31
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.48

Activity Summary

Ki 16 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 8.44 7.71 3.6 6
D(3) dopamine receptor
CHEMBL234
 Ki 7.96 7.96 11.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.12 7.12 75.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.09 7.09 80.6 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 5.75 5.75 1782.0 1
5-hydroxytryptamine receptor 1A
CHEMBL3737
 Ki 5.75 5.75 1782.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.28 5.28 5291.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 5.28 5.28 5291.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 3.6 nM 8.44 Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor ... 10498215
D(2) dopamine receptor Ki = 3.6 nM 8.44 In vitro high binding affinity towards Dopamine receptor D2 by the displacement ... 10354409
D(2) dopamine receptor Ki = 3.6 nM 8.44 Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole... 9871673
D(3) dopamine receptor Ki = 11.0 nM 7.96 Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell me... 10498215
D(3) dopamine receptor Ki = 11.0 nM 7.96 Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO c... 9871673
D(2) dopamine receptor Ki = 75.8 nM 7.12 Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell me... 10498215
D(2) dopamine receptor Ki = 75.8 nM 7.12 Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO... 9871673
D(4) dopamine receptor Ki = 80.6 nM 7.09 Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in... 10498215
D(4) dopamine receptor Ki = 80.6 nM 7.09 Binding affinity towards human cloned dopamine (hD4.4) receptor expressed in CHO... 9871673
D(2) dopamine receptor Ki = 101.0 nM 7.0 Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D... 10498215
D(2) dopamine receptor Ki = 101.0 nM 7.0 Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spipero... 9871673
D(2) dopamine receptor Ki = 115.0 nM 6.94 In vitro low binding affinity towards Dopamine receptor D2 by the displacement o... 10354409
5-hydroxytryptamine receptor 1A Ki = 1782.0 nM 5.75 In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displac... 10354409
5-hydroxytryptamine receptor 1A Ki = 1782.0 nM 5.75 Binding affinity for 5-hydroxytryptamine 1A receptor 9871673
Adrenergic receptor alpha-1 Ki = 5291.0 nM 5.28 In vitro binding affinity towards alpha-1 adrenergic receptor by the displacemen... 10354409
Adrenergic receptor alpha-1 Ki = 5291.0 nM 5.28 Binding affinity for Alpha-1 adrenergic receptor 9871673

Literature References

PubMed DOI Target Context # Activities
10498215 10.1016/s0960-894x(99)00434-5 D(2) dopamine receptor 4
9871673 10.1016/s0960-894x(98)00014-6 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
9871673 10.1016/s0960-894x(98)00014-6 D(3) dopamine receptor 1
9871673 10.1016/s0960-894x(98)00014-6 D(4) dopamine receptor 1
9871673 10.1016/s0960-894x(98)00014-6 Adrenergic receptor alpha-1 1
9871673 10.1016/s0960-894x(98)00014-6 5-hydroxytryptamine receptor 1A 1
9871673 10.1016/s0960-894x(98)00014-6 Mus musculus 1

Data from ChEMBL 36 via Core Engine