Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL484204

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCN(CCC)CCCCNC(=O)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484204
Phase Preclinical
Structure Type MOL
InChI Key HXCWGVSINJYYSW-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
4.99
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N2O
MW 352.52
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.07

Activity Summary

Ki 8 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.1 5.7567 790.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 6.02 6.02 950.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.85 5.85 1400.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 5.17 5.17 6800.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.06 5.035 8800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 790.0 nM 6.1 Displacement of [3H]ketanserin from 5HT2 receptor in pig striatal membrane 18834111
D(3) dopamine receptor Ki = 950.0 nM 6.02 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 18834111
D(4) dopamine receptor Ki = 1400.0 nM 5.85 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells 18834111
Unchecked Ki = 2400.0 nM 5.62 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig striatal mem... 18834111
Unchecked Ki = 2800.0 nM 5.55 Displacement of [3H]WAY100635 from 5HT1A receptor in pig striatal membrane 18834111
D(1A) dopamine receptor Ki = 6800.0 nM 5.17 Displacement of [3H]SCH23390 from D1 receptor in pig striatal membrane 18834111
D(2) dopamine receptor Ki = 8800.0 nM 5.06 Displacement of [3H]spiperone from human D2short receptor expressed in CHO cells 18834111
D(2) dopamine receptor Ki = 9700.0 nM 5.01 Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells 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