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Compound Detail

CHEMBL208018

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Cc1nn(-c2ccccc2)cc1CN1CCN(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208018
Phase Preclinical
Structure Type MOL
InChI Key KMPUUVTZQFSTEA-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.50
ALogP
4
HBA
0
HBD
24.3
PSA (Ų)
0.73
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 C21H24N4
MW 332.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.85

Activity Summary

Ki 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 9.0 9.0 1.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.37 7.2233 43.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 6.44 6.44 360.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
D(4) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
D(2) dopamine receptor Ki = 43.0 nM 7.37 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(2) dopamine receptor Ki = 71.0 nM 7.15 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
D(2) dopamine receptor Ki = 70.79 nM 7.15 Binding affinity to dopamine D2 17266201
D(3) dopamine receptor Ki = 360.0 nM 6.44 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(3) dopamine receptor Ki = 363.08 nM 6.44 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(1A) dopamine receptor Ki = 3900.0 nM 5.41 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