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Compound Detail

CHEMBL425057

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c1ccc(N2CCN(Cc3cnn(-c4ccccn4)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425057
Phase Preclinical
Structure Type MOL
InChI Key WDZRVYQTJKWKOX-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.59
ALogP
5
HBA
0
HBD
37.2
PSA (Ų)
0.74
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 C19H21N5
MW 319.41
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.38

Activity Summary

Ki 8 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.59 8.59 2.6 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.8 6.8 158.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.72 6.5533 190.0 3
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.6 nM 8.59 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
D(4) dopamine receptor Ki = 2.57 nM 8.59 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
D(3) dopamine receptor Ki = 160.0 nM 6.8 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(3) dopamine receptor Ki = 158.49 nM 6.8 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(2) dopamine receptor Ki = 190.0 nM 6.72 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(2) dopamine receptor Ki = 340.0 nM 6.47 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
D(2) dopamine receptor Ki = 338.84 nM 6.47 Binding affinity to dopamine D2 17266201
D(1A) dopamine receptor Ki = 1600.0 nM 5.8 Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal memb... 16563764

Literature References

PubMed DOI Target Context # Activities
16563764 10.1016/j.bmcl.2006.02.075 D(2) dopamine receptor 2
16563764 10.1016/j.bmcl.2006.02.075 D(3) dopamine receptor 1
16563764 10.1016/j.bmcl.2006.02.075 D(4) dopamine receptor 1
16563764 10.1016/j.bmcl.2006.02.075 D(1A) dopamine receptor 1
17266201 10.1021/jm0611152 Dopamine receptors; D2 & D3 1
17266201 10.1021/jm0611152 Dopamine receptors; D3 & D4 1
17266201 10.1021/jm0611152 D(3) dopamine receptor 1
17266201 10.1021/jm0611152 D(4) dopamine receptor 1
17266201 10.1021/jm0611152 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine