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Compound Detail

CHEMBL109063

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Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109063
Phase Preclinical
Structure Type MOL
InChI Key KAPNJGZVRYPTJW-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.19
ALogP
3
HBA
1
HBD
42.1
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N3
MW 303.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.36

Activity Summary

Ki 7 meas. best 8.15
EC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.3 9.3 0.5 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.15 8.15 7.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.72 7.56 19.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.56 6.56 275.4 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.2 6.2 632.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.5 nM 9.3 In vivo Dopamine receptor D2 mitogenesis measured as [3H]thymidine incorporation... 8759640
D(3) dopamine receptor Ki = 7.0 nM 8.15 Binding affinity against human Dopamine receptor D3 in CHO-K1 cells using [3H]sp... 8759640
D(2) dopamine receptor Ki = 19.0 nM 7.72 Binding affinity against Dopamine receptor D2 in CHO-K1 cells using radioligand ... 8759640
D(2) dopamine receptor Ki = 33.0 nM 7.48 Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spipero... 8759640
D(2) dopamine receptor Ki = 33.11 nM 7.48 Binding affinity towards dopamine receptor D2 of rat striatal membrane was deter... 15808487
D(4) dopamine receptor Ki = 278.0 nM 6.56 Binding affinity against human Dopamine receptor D4 in CHO-K1 cells using [3H]sp... 8759640
D(4) dopamine receptor Ki = 275.42 nM 6.56 Binding affinity towards human dopamine receptor D4 was determined 15808487
5-hydroxytryptamine receptor 1A Ki = 632.0 nM 6.2 Binding affinity against serotonin 5-hydroxytryptamine 1A receptor using radioli... 8759640

Literature References

PubMed DOI Target Context # Activities
8759640 10.1021/jm950721m D(2) dopamine receptor 4
8759640 10.1021/jm950721m Rattus norvegicus 3
8759640 10.1021/jm950721m Mus musculus 1
8759640 10.1021/jm950721m D(1A) dopamine receptor 1
8759640 10.1021/jm950721m D(3) dopamine receptor 1
8759640 10.1021/jm950721m D(4) dopamine receptor 1
8759640 10.1021/jm950721m 5-hydroxytryptamine receptor 1A 1
8759640 10.1021/jm950721m Monkey 1
15808487 10.1016/j.bmcl.2005.02.012 D(2) dopamine receptor 1
15808487 10.1016/j.bmcl.2005.02.012 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine