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Compound Detail

CHEMBL377200

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Cc1c(CN2CCN(c3ccccc3)CC2)cnn1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377200
Phase Preclinical
Structure Type MOL
InChI Key VFZKZZYPGOBKJY-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
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 -1.70

Activity Summary

Ki 8 meas. best 8.28
IC50 2 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.28 8.28 5.2 2
Protein smoothened
CHEMBL5971
 IC50 7.11 7.065 78.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.6 6.3333 250.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 6.5 6.495 320.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 5.3 nM 8.28 Displacement of [3H]spiperone from human cloned dopamine D4 receptor expressed i... 16563764
D(4) dopamine receptor Ki = 5.248 nM 8.28 Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell mem... 17266201
Protein smoothened IC50 = 78.4 nM 7.11 Inhibition of Smoothened transfected in HEK293 cells by transient transfection c... 20620058
Protein smoothened IC50 = 96.0 nM 7.02 Inhibition of Smoothened transfected in HEK293 cells by binding assay 20620058
D(2) dopamine receptor Ki = 250.0 nM 6.6 Displacement of [3H]spiperone from human cloned dopamine D2(short) receptor expr... 16563764
D(3) dopamine receptor Ki = 320.0 nM 6.5 Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed i... 16563764
D(3) dopamine receptor Ki = 323.59 nM 6.49 Displacement of [3H]spiperone from human dopamine D3 expressed in CHO cell membr... 17266201
D(1A) dopamine receptor Ki = 560.0 nM 6.25 Displacement of [3H]SCH-23390 from dopamine D1 receptor in porcine striatal memb... 16563764
D(2) dopamine receptor Ki = 630.0 nM 6.2 Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expre... 16563764
D(2) dopamine receptor Ki = 630.96 nM 6.2 Binding affinity to dopamine D2 17266201

Literature References

PubMed DOI Target Context # Activities
16563764 10.1016/j.bmcl.2006.02.075 D(2) dopamine receptor 2
20620058 10.1016/j.bmcl.2010.06.033 Protein smoothened 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