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Compound Detail

CHEMBL484202

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C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484202
Phase Preclinical
Structure Type MOL
InChI Key GOPCNWYYZCPBLJ-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
6.22
ALogP
4
HBA
0
HBD
34.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N4
MW 438.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

Ki 11 meas. best 8.89
EC50 2 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.89 7.6975 1.3 4
D(3) dopamine receptor
CHEMBL234
 EC50 8.59 8.55 2.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.77 6.49 170.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.72 6.72 190.0 1
Unchecked
CHEMBL612545
 Ki 5.6 5.51 2500.0 3
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.3 nM 8.89 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 18834111
D(3) dopamine receptor Ki = 2.5 nM 8.6 Displacement of [3H]spiperone from human wild type D3 receptor expressed in huma... 18834111
D(3) dopamine receptor EC50 = 2.6 nM 8.59 Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells by [3H]thym... 18834111
D(3) dopamine receptor EC50 = 3.1 nM 8.51 Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells assessed as... 18834111
D(3) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]spiperone from human D3 F6.51W mutant receptor expressed in ... 18834111
D(2) dopamine receptor Ki = 170.0 nM 6.77 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 18834111
D(4) dopamine receptor Ki = 190.0 nM 6.72 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells 18834111
D(2) dopamine receptor Ki = 610.0 nM 6.21 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 18834111
D(3) dopamine receptor Ki = 1500.0 nM 5.82 Displacement of [3H]spiperone from human D3 D3.32E mutant receptor expressed in ... 18834111
Unchecked Ki = 2500.0 nM 5.6 Displacement of [3H]WAY100635 from 5HT1A receptor in pig striatal membrane 18834111
Unchecked Ki = 2700.0 nM 5.57 Displacement of [3H]ketanserin from 5HT2 receptor in pig striatal membrane 18834111
Unchecked Ki = 4400.0 nM 5.36 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig striatal mem... 18834111
D(1A) dopamine receptor Ki = 9500.0 nM 5.02 Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane 18834111

Literature References

PubMed DOI Target Context # Activities
18834111 10.1021/jm800895v D(3) dopamine receptor 8
18834111 10.1021/jm800895v Unchecked 6
18834111 10.1021/jm800895v D(2) dopamine receptor 2
18834111 10.1021/jm800895v D(4) dopamine receptor 1
18834111 10.1021/jm800895v D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine