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Compound Detail

CHEMBL484357

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CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CC=C(C#Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484357
Phase Preclinical
Structure Type MOL
InChI Key YDCWHOYYMICCQD-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
7.11
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.24
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 C34H38N2O
MW 490.69
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.74

Activity Summary

Ki 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 6.52 6.52 300.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.51 5.51 3100.0 1
Unchecked
CHEMBL612545
 Ki 5.34 5.22 4600.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 5.33 5.295 4700.0 2
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 300.0 nM 6.52 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 18834111
D(4) dopamine receptor Ki = 3100.0 nM 5.51 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells 18834111
Unchecked Ki = 4600.0 nM 5.34 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig striatal mem... 18834111
D(2) dopamine receptor Ki = 4700.0 nM 5.33 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 18834111
D(2) dopamine receptor Ki = 5500.0 nM 5.26 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 18834111
Unchecked Ki = 5800.0 nM 5.24 Displacement of [3H]WAY100635 from 5HT1A receptor in pig striatal membrane 18834111
Unchecked Ki = 8300.0 nM 5.08 Displacement of [3H]ketanserin from 5HT2 receptor in pig striatal membrane 18834111
D(1A) dopamine receptor Ki = 13000.0 nM 4.89 Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane 18834111

Literature References

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