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Compound Detail

CHEMBL210232

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COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210232
Phase Preclinical
Structure Type MOL
InChI Key PDQWDSWLQAHIBM-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
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 -1.98

Activity Summary

Ki 10 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.57 8.57 2.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.19 7.055 65.0 4
D(3) dopamine receptor
CHEMBL234
 Ki 6.47 6.47 340.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.57 4.57 27000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.7 nM 8.57 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
D(4) dopamine receptor Ki = 2.7 nM 8.57 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 24100078
D(2) dopamine receptor Ki = 65.0 nM 7.19 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(2) dopamine receptor Ki = 65.0 nM 7.19 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 24100078
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 24100078
D(3) dopamine receptor Ki = 340.0 nM 6.47 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(3) dopamine receptor Ki = 340.0 nM 6.47 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 24100078
D(1A) dopamine receptor Ki = 27000.0 nM 4.57 Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal memb... 16563764
D(1A) dopamine receptor Ki = 27000.0 nM 4.57 Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane 24100078

Literature References

PubMed DOI Target Context # Activities
16563764 10.1016/j.bmcl.2006.02.075 D(2) dopamine receptor 2
24100078 10.1016/j.bmcl.2013.09.026 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
24100078 10.1016/j.bmcl.2013.09.026 D(4) dopamine receptor 1
24100078 10.1016/j.bmcl.2013.09.026 D(3) dopamine receptor 1
24100078 10.1016/j.bmcl.2013.09.026 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine