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Compound Detail

CHEMBL64553

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Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64553
Phase Preclinical
Structure Type MOL
InChI Key DWUAAOIZQFTYQP-MRXNPFEDSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
2.88
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19NO2
MW 269.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.29

Activity Summary

Ki 15 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.8 9.1067 0.2 6
D(3) dopamine receptor
CHEMBL234
 Ki 8.62 8.62 2.4 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.98 7.98 10.4 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.65 7.65 22.5 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.94 6.94 116.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.67 6.67 212.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.16 nM 9.8 Agonistic activity towards dopamine D2 receptor using radioligand [3H]quinpirole... 9871673
D(2) dopamine receptor Ki = 0.2 nM 9.7 In vitro high binding affinity towards Dopamine receptor D2 by the displacement ... 10354409
D(2) dopamine receptor Ki = 0.2 nM 9.7 Affinity of compound for D2 receptor in rat striatal membrane determined for ago... 11814775
D(3) dopamine receptor Ki = 2.4 nM 8.62 Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in... 14521403
D(3) dopamine receptor Ki = 2.4 nM 8.62 Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO c... 9871673
D(3) dopamine receptor Ki = 2.4 nM 8.62 Affinity for the Human Dopamine receptor D3 was determined using membranes from ... 11814775
D(2) dopamine receptor Ki = 3.3 nM 8.48 In vitro low binding affinity towards Dopamine receptor D2 by the displacement o... 10354409
D(2) dopamine receptor Ki = 3.3 nM 8.48 Antagonistic activity towards dopamine D2 receptor using radioligand [3H]spipero... 9871673
D(2) dopamine receptor Ki = 3.3 nM 8.48 Affinity of compound for Dopamine receptor D2 in rat striatal membrane determine... 11814775
D(2) dopamine receptor Ki = 10.4 nM 7.98 Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO... 9871673
D(2) dopamine receptor Ki = 10.4 nM 7.98 Affinity for the Dopamine receptor D2S was determined using membranes from CHO c... 11814775
5-hydroxytryptamine receptor 1A Ki = 22.5 nM 7.65 In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displac... 10354409
D(4) dopamine receptor Ki = 116.0 nM 6.94 Binding affinity towards human cloned Dopamine receptor D4.4 expressed in CHO ce... 9871673
D(4) dopamine receptor Ki = 116.0 nM 6.94 Affinity for the Human Dopamine receptor D4 was determined using membranes from ... 11814775
Adrenergic receptor alpha-1 Ki = 212.0 nM 6.67 In vitro binding affinity towards Alpha-1 adrenergic receptor by the displacemen... 10354409

Literature References

PubMed DOI Target Context # Activities
9871673 10.1016/s0960-894x(98)00014-6 D(2) dopamine receptor 4
11814775 10.1016/s0960-894x(01)00778-8 D(2) dopamine receptor 4
10354409 10.1021/jm990023s D(2) dopamine receptor 3
10354409 10.1021/jm990023s 5-hydroxytryptamine receptor 1A 1
10354409 10.1021/jm990023s Adrenergic receptor alpha-1 1
14521403 10.1021/jm030085p D(3) dopamine receptor 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
11814775 10.1016/s0960-894x(01)00778-8 D(3) dopamine receptor 1
11814775 10.1016/s0960-894x(01)00778-8 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine