Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL156639

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL156639
Phase Preclinical
Structure Type MOL
InChI Key POVCSYONXDMZKL-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

393.6
MW (Da)
3.78
ALogP
4
HBA
1
HBD
29.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O
MW 393.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.92

Activity Summary

Ki 6 meas. best 8.81
EC50 2 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 9.16 9.16 0.7 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.81 8.785 1.6 2
D(3) dopamine receptor
CHEMBL3138
 Ki 8.81 8.81 1.6 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.91 7.91 12.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.85 6.76 142.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.85 6.85 142.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 0.69 nM 9.16 Agonist activity at human cloned dopamine D3 receptor expressed in AtT-20 cells ... 18072730
D(3) dopamine receptor Ki = 1.56 nM 8.81 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 18072730
D(3) dopamine receptor Ki = 1.56 nM 8.81 Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 ... 18410082
D(3) dopamine receptor Ki = 1.75 nM 8.76 Tested for the binding constant against cloned human Dopamine receptor D3 in HEK... 11844685
D(2) dopamine receptor EC50 = 12.2 nM 7.91 Agonist activity at human cloned dopamine D2L receptor expressed in CHO cells as... 18072730
D(2) dopamine receptor Ki = 142.0 nM 6.85 Displacement of [3H]spiperone from human cloned dopamine D2L receptor expressed ... 18072730
D(2) dopamine receptor Ki = 142.0 nM 6.85 Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293... 18410082
D(2) dopamine receptor Ki = 213.0 nM 6.67 Tested for the binding constant against cloned human Dopamine receptor D2L in HE... 11844685

Literature References

PubMed DOI Target Context # Activities
18072730 10.1021/jm070860r D(2) dopamine receptor 3
18072730 10.1021/jm070860r D(3) dopamine receptor 3
18072730 10.1021/jm070860r Unchecked 2
11844685 10.1016/s0960-894x(01)00820-4 D(2) dopamine receptor 1
11844685 10.1016/s0960-894x(01)00820-4 D(3) dopamine receptor 1
11844685 10.1016/s0960-894x(01)00820-4 Dopamine receptors; D2 & D3 1
18072730 10.1021/jm070860r Rattus norvegicus 1
18410082 10.1021/jm701524h D(2) dopamine receptor 1
18410082 10.1021/jm701524h D(3) dopamine receptor 1
18410082 10.1021/jm701524h Unchecked 1

Data from ChEMBL 36 via Core Engine