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Compound Detail

CHEMBL484358

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C#CC1=CCC(N(CCC)CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484358
Phase Preclinical
Structure Type MOL
InChI Key PWZPBZQTTHOCIS-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

414.6
MW (Da)
5.69
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.40
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 C28H34N2O
MW 414.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

Ki 12 meas. best 9.7
EC50 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.7 8.45 0.2 5
D(3) dopamine receptor
CHEMBL234
 EC50 8.8 8.74 1.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.37 8.37 4.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.4 7.385 40.0 2
Unchecked
CHEMBL612545
 Ki 6.64 6.4233 230.0 3
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.2 nM 9.7 Partial agonist activity at dopamine D3 receptor (unknown origin) 24012118
D(3) dopamine receptor Ki = 0.21 nM 9.68 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 18834111
D(3) dopamine receptor Ki = 0.78 nM 9.11 Displacement of [3H]spiperone from human wild type D3 receptor expressed in huma... 18834111
D(3) dopamine receptor EC50 = 1.6 nM 8.8 Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells by [3H]thym... 18834111
D(3) dopamine receptor EC50 = 2.1 nM 8.68 Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells assessed as... 18834111
D(4) dopamine receptor Ki = 4.3 nM 8.37 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells 18834111
D(3) dopamine receptor Ki = 20.0 nM 7.7 Displacement of [3H]spiperone from human D3 F6.51W mutant receptor expressed in ... 18834111
D(2) dopamine receptor Ki = 40.0 nM 7.4 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 18834111
D(2) dopamine receptor Ki = 43.0 nM 7.37 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 18834111
Unchecked Ki = 230.0 nM 6.64 Displacement of [3H]WAY100635 from 5HT1A receptor in pig striatal membrane 18834111
Unchecked Ki = 460.0 nM 6.34 Displacement of [3H]ketanserin from 5HT2 receptor in pig striatal membrane 18834111
Unchecked Ki = 510.0 nM 6.29 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig striatal mem... 18834111
D(3) dopamine receptor Ki = 870.0 nM 6.06 Displacement of [3H]spiperone from human D3 D3.32E mutant receptor expressed in ... 18834111
D(1A) dopamine receptor Ki = 2900.0 nM 5.54 Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane 18834111

Literature References

PubMed DOI Target Context # Activities
18834111 10.1021/jm800895v Unchecked 12
18834111 10.1021/jm800895v D(3) dopamine receptor 8
23730937 10.1021/jm400520c Rattus norvegicus 4
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
24012118 10.1016/j.bmcl.2013.08.047 D(3) dopamine receptor 1
24012118 10.1016/j.bmcl.2013.08.047 Unchecked 1

Data from ChEMBL 36 via Core Engine