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Compound Detail

CHEMBL300956

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Cc1ccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300956
Phase Preclinical
Structure Type MOL
InChI Key FJYYLTSACBJXID-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.38
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.93
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 C20H22N4O
MW 334.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.61

Activity Summary

Ki 7 meas. best 8.92
EC50 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 EC50 8.92 8.92 1.2 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.92 8.4333 1.2 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.42 6.18 380.2 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.42 6.42 377.0 1
Unchecked
CHEMBL612545
 Ki 5.94 5.94 1148.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor EC50 = 1.2 nM 8.92 Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamin... 9191952
D(4) dopamine receptor Ki = 1.202 nM 8.92 Binding affinity towards human dopamine receptor D4 expressed in CHO cells was d... 15808487
D(4) dopamine receptor Ki = 6.5 nM 8.19 Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected ... 9191952
D(4) dopamine receptor Ki = 6.457 nM 8.19 Binding affinity of compound towards human dopamine receptor D4 was determined 15808487
D(3) dopamine receptor Ki = 377.0 nM 6.42 Binding affinity for human Dopamine receptor D3 expressed in CHO K1 transfected ... 9191952
D(2) dopamine receptor Ki = 380.19 nM 6.42 Binding affinity towards human dopamine receptor D2 was determined by using [3H]... 15808487
D(2) dopamine receptor Ki = 1150.0 nM 5.94 Binding affinity for human Dopamine receptor D2 expressed in CHO K1 transfected ... 9191952
Unchecked Ki = 1148.15 nM 5.94 Binding affinity towards dopamine receptor D2 was determined by using [3H]spiper... 15808487

Literature References

PubMed DOI Target Context # Activities
9191952 10.1021/jm970021c D(4) dopamine receptor 3
15808487 10.1016/j.bmcl.2005.02.012 D(4) dopamine receptor 2
9191952 10.1021/jm970021c D(3) dopamine receptor 1
9191952 10.1021/jm970021c D(2) dopamine receptor 1
15808487 10.1016/j.bmcl.2005.02.012 D(2) dopamine receptor 1
15808487 10.1016/j.bmcl.2005.02.012 Unchecked 1

Data from ChEMBL 36 via Core Engine