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Compound Detail

CHEMBL60185

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c1ccc(CNC[C@H]2CCc3ccc4[nH]ccc4c3O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60185
Phase Preclinical
Structure Type MOL
InChI Key AERWLNZHDGJKMO-MRXNPFEDSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
3.65
ALogP
2
HBA
2
HBD
37.0
PSA (Ų)
0.77
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 C19H20N2O
MW 292.38
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.04

Activity Summary

Ki 9 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.4 9.4 0.4 1
D(2) dopamine receptor
CHEMBL339
 Ki 8.72 8.085 1.9 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.62 7.62 24.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.47 7.47 34.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.97 6.97 107.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.66 5.66 2174.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.4 nM 9.4 In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displac... 10354409
D(2) dopamine receptor Ki = 1.9 nM 8.72 In vitro high binding affinity towards Dopamine receptor D2 by the displacement ... 10354409
D(2) dopamine receptor Ki = 1.9 nM 8.72 Affinity of compound for D2 receptor in rat striatal membrane determined for ago... 11814775
Adrenergic receptor alpha-1 Ki = 24.0 nM 7.62 In vitro binding affinity towards Alpha-1 adrenergic receptor by the displacemen... 10354409
D(3) dopamine receptor Ki = 34.0 nM 7.47 Affinity for the Human Dopamine receptor D3 was determined using membranes from ... 11814775
D(2) dopamine receptor Ki = 35.9 nM 7.45 In vitro low binding affinity towards Dopamine receptor D2 by the displacement o... 10354409
D(2) dopamine receptor Ki = 35.9 nM 7.45 Affinity of compound for Dopamine receptor D2 in rat striatal membrane determine... 11814775
D(2) dopamine receptor Ki = 107.0 nM 6.97 Affinity for the Dopamine receptor D2S was determined using membranes from CHO c... 11814775
D(4) dopamine receptor Ki = 2174.0 nM 5.66 Affinity for the Human Dopamine receptor D4 was determined using membranes from ... 11814775

Literature References

PubMed DOI Target Context # Activities
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
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