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Compound Detail

CHEMBL108531

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Nc1ccc(C#CCCN2CC=C(c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108531
Phase Preclinical
Structure Type MOL
InChI Key STFIELBPKGAKNX-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
3.80
ALogP
2
HBA
1
HBD
29.3
PSA (Ų)
0.69
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 C21H22N2
MW 302.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.48

Activity Summary

Ki 7 meas. best 9.17
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(2) dopamine receptor
CHEMBL339
 Ki 9.17 7.9367 0.7 3
D(3) dopamine receptor
CHEMBL234
 Ki 7.62 7.62 24.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.46 7.46 34.5 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.64 6.64 228.0 2

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 Compound was evaluated for effective concentration in vivo for Dopamine receptor... 8759640
D(2) dopamine receptor Ki = 0.67 nM 9.17 Binding affinity against Dopamine receptor D2 in CHO-K1 cells using radioligand ... 8759640
D(3) dopamine receptor Ki = 24.0 nM 7.62 Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determin... 8759640
Adrenergic receptor alpha-1 Ki = 34.5 nM 7.46 Binding affinity against Alpha-1 adrenergic receptor using radioligand [3H]prazo... 8759640
D(2) dopamine receptor Ki = 48.0 nM 7.32 Compound was evaluated for their affinity against dopamine receptor D2 by displa... 8759640
D(2) dopamine receptor Ki = 47.86 nM 7.32 Binding affinity towards dopamine receptor D2 of rat striatal membrane was deter... 15808487
D(4) dopamine receptor Ki = 228.0 nM 6.64 Binding affinity against human Dopamine receptor D4 in CHO-K1 cells using [3H]sp... 8759640
D(4) dopamine receptor Ki = 229.09 nM 6.64 Binding affinity towards human dopamine receptor D4 was determined 15808487

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