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Compound Detail

CHEMBL59752

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O=C1Cc2c(cccc2OCCNCc2ccccc2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59752
Phase Preclinical
Structure Type MOL
InChI Key CVWQKEFTSSJDLS-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
2.35
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.80
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 C17H18N2O2
MW 282.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.55

Activity Summary

Ki 9 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.68 8.81 0.2 4
D(3) dopamine receptor
CHEMBL234
 Ki 8.55 8.55 2.8 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.37 8.37 4.2 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.0 8.0 10.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.51 6.51 306.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 5.84 5.84 1448.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.21 nM 9.68 Inhibition of [3H]quinpirole binding to rat striatal membrane Dopamine receptor ... 10498215
D(2) dopamine receptor Ki = 0.21 nM 9.68 In vitro high binding affinity towards Dopamine receptor D2 by the displacement ... 10354409
D(3) dopamine receptor Ki = 2.8 nM 8.55 Inhibition of [3H]spiperone binding to human Dopamine receptor D3 in CHO cell me... 10498215
D(2) dopamine receptor Ki = 4.25 nM 8.37 Inhibition of [3H]spiperone binding to human Dopamine receptor D2 in CHO cell me... 10498215
D(4) dopamine receptor Ki = 10.0 nM 8.0 Inhibition of [3H]spiperone binding to human Dopamine receptor D4.4 expressed in... 10498215
D(2) dopamine receptor Ki = 11.4 nM 7.94 Inhibition of [3H]spiperone binding to rat striatal membrane Dopamine receptor D... 10498215
D(2) dopamine receptor Ki = 11.4 nM 7.94 In vitro low binding affinity towards Dopamine receptor D2 by the displacement o... 10354409
5-hydroxytryptamine receptor 1A Ki = 306.0 nM 6.51 In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displac... 10354409
Adrenergic receptor alpha-1 Ki = 1448.0 nM 5.84 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