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

CHEMBL242644

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
COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242644
Phase Preclinical
Structure Type MOL
InChI Key YPXXSRYKHFAWBF-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
3.06
ALogP
6
HBA
2
HBD
77.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N4O3
MW 460.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.23

Activity Summary

Ki 10 meas. best 8.55
IC50 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.55 8.455 2.8 4
D(3) dopamine receptor
CHEMBL234
 IC50 7.89 7.89 12.8 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.44 7.44 36.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.55 6.255 284.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.16 6.16 695.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.83 5.83 1490.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.41 5.41 3940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 2.8 nM 8.55 Displacement of [125I]IABN from human dopamine D3 receptor expressed in HEK293 c... 17672446
D(3) dopamine receptor Ki = 2.8 nM 8.55 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 2.8 nM 8.55 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 6.7 nM 8.17 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 24848155
D(3) dopamine receptor IC50 = 12.8 nM 7.89 Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by m... 17672446
D(3) dopamine receptor IC50 = 12.8 nM 7.89 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 12.8 nM 7.89 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
5-hydroxytryptamine receptor 1A Ki = 36.2 nM 7.44 Binding affinity to human 5HT1A receptor 17672446
D(2) dopamine receptor Ki = 284.0 nM 6.55 Displacement of [125I]IABN from human dopamine D2 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 2A Ki = 695.0 nM 6.16 Binding affinity to human 5HT2A receptor 17672446
D(2) dopamine receptor Ki = 1090.0 nM 5.96 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 24848155
D(4) dopamine receptor Ki = 1490.0 nM 5.83 Displacement of [125I]IABN from human dopamine D4 receptor expressed in HEK293 c... 17672446
5-hydroxytryptamine receptor 2C Ki = 3940.0 nM 5.41 Binding affinity to human 5HT2C receptor 17672446

Literature References

PubMed DOI Target Context # Activities
17672446 10.1021/jm0704200 Unchecked 3
17672446 10.1021/jm0704200 D(2) dopamine receptor 2
17672446 10.1021/jm0704200 D(3) dopamine receptor 2
17672446 10.1021/jm0704200 D(4) dopamine receptor 1
17672446 10.1021/jm0704200 Dopamine receptors; D2 & D3 1
17672446 10.1021/jm0704200 Dopamine receptors; D3 & D4 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 1A 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 2A 1
17672446 10.1021/jm0704200 5-hydroxytryptamine receptor 2C 1
24848155 10.1021/jm401798r D(3) dopamine receptor 1
24848155 10.1021/jm401798r D(2) dopamine receptor 1
24848155 10.1021/jm401798r Unchecked 1

Data from ChEMBL 36 via Core Engine