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Compound Detail

CHEMBL108463

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C(#Cc1cccnc1)CCN1CC=C(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108463
Phase Preclinical
Structure Type MOL
InChI Key QNTNWSQRMBFBSH-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
3.61
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.80
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 C20H20N2
MW 288.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.79

Activity Summary

Ki 9 meas. best 8.48
EC50 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.77 8.77 1.7 1
D(2) dopamine receptor
CHEMBL339
 Ki 8.48 7.78 3.3 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.85 7.85 14.1 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.7 7.7 20.0 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.26 6.26 555.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.17 6.17 676.1 2
D(1A) dopamine receptor
CHEMBL265
 Ki 5.3 5.3 5004.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 1.7 nM 8.77 In vivo Dopamine receptor D2 mitogenesis measured as [3H]thymidine incorporation... 8759640
D(2) dopamine receptor Ki = 3.3 nM 8.48 Binding affinity against Dopamine receptor D2 in CHO-K1 cells using radioligand ... 8759640
Adrenergic receptor alpha-1 Ki = 14.1 nM 7.85 Binding affinity against Alpha-1 adrenergic receptor using radioligand [3H]prazo... 8759640
D(3) dopamine receptor Ki = 20.0 nM 7.7 Binding affinity against human Dopamine receptor D3 in CHO-K1 cells using [3H]sp... 8759640
D(2) dopamine receptor Ki = 37.0 nM 7.43 Binding affinity at Dopamine receptor D2 in rat striatal membrane by [3H]spipero... 8759640
D(2) dopamine receptor Ki = 37.15 nM 7.43 Binding affinity towards dopamine receptor D2 of rat striatal membrane was deter... 15808487
5-hydroxytryptamine receptor 1A Ki = 555.0 nM 6.26 Binding affinity against serotonin 5-hydroxytryptamine 1A receptor using radioli... 8759640
D(4) dopamine receptor Ki = 681.0 nM 6.17 Binding affinity against human Dopamine receptor D4 in CHO-K1 cells using [3H]sp... 8759640
D(4) dopamine receptor Ki = 676.08 nM 6.17 Binding affinity towards human dopamine receptor D4 was determined 15808487
D(1A) dopamine receptor Ki = 5004.0 nM 5.3 Binding affinity against Dopamine receptor D1 in rat brain membrane using [3H]-S... 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 Adrenergic receptor alpha-1 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