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

CHEMBL1627308

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)c2cc3ccccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1627308
Phase Preclinical
Structure Type MOL
InChI Key HUNDNZUNCNQCRK-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.48
ALogP
5
HBA
3
HBD
80.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O3
MW 422.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.02

Activity Summary

Ki 6 meas. best 8.86
IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.86 8.8567 1.4 3
D(3) dopamine receptor
CHEMBL234
 IC50 7.92 7.92 12.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.88 6.88 132.0 1
Unchecked
CHEMBL612545
 Ki 6.6 6.6 249.0 1
Unchecked
CHEMBL612545
 IC50 6.37 6.37 427.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.72 5.72 1920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.37 nM 8.86 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 1.37 nM 8.86 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 1.4 nM 8.85 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor IC50 = 12.1 nM 7.92 Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... 19331412
5-hydroxytryptamine receptor 1A Ki = 132.0 nM 6.88 Displacement of [3H]8-OH-DPAT from 5HT1A receptor 19331412
Unchecked Ki = 249.0 nM 6.6 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
Unchecked IC50 = 427.0 nM 6.37 Antagonist activity at human D2 like receptor expressed in HEK293 cells assessed... 19331412
D(4) dopamine receptor Ki = 1920.0 nM 5.72 Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells 19331412

Literature References

PubMed DOI Target Context # Activities
19331412 10.1021/jm900095y Unchecked 4
19331412 10.1021/jm900095y D(3) dopamine receptor 2
22871578 10.1016/j.bmcl.2012.07.003 Unchecked 2
19331412 10.1021/jm900095y D(4) dopamine receptor 1
19331412 10.1021/jm900095y D(1A) dopamine receptor 1
19331412 10.1021/jm900095y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine