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Compound Detail

CHEMBL210404

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COc1ccccc1N1CCN(Cc2cnn(-c3ccccn3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210404
Phase Preclinical
Structure Type MOL
InChI Key BVXSVALQOFIYSP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
2.60
ALogP
6
HBA
0
HBD
46.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O
MW 349.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.21

Activity Summary

Ki 8 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.36 9.36 0.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.51 7.4367 31.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.14 7.14 72.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.44 nM 9.36 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
D(4) dopamine receptor Ki = 0.4365 nM 9.36 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
D(2) dopamine receptor Ki = 31.0 nM 7.51 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(2) dopamine receptor Ki = 40.0 nM 7.4 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
D(2) dopamine receptor Ki = 39.81 nM 7.4 Binding affinity to dopamine D2 17266201
D(3) dopamine receptor Ki = 72.0 nM 7.14 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(3) dopamine receptor Ki = 72.44 nM 7.14 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(1A) dopamine receptor Ki = 1900.0 nM 5.72 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