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

CHEMBL315879

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
COc1cccc(C(=O)NCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315879
Phase Preclinical
Structure Type MOL
InChI Key AUKXTTDRFKLJIH-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

401.9
MW (Da)
3.68
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.69
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 C22H28ClN3O2
MW 401.94
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.68

Activity Summary

Ki 9 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL3138
 Ki 9.39 9.39 0.4 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.6 7.6 25.0 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.4 6.4 397.0 2
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.39 6.39 406.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.63 5.63 2350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.41 nM 9.39 Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as r... 12477356
D(4) dopamine receptor Ki = 25.0 nM 7.6 In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 disp... 10649982
D(4) dopamine receptor Ki = 25.0 nM 7.6 Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as ra... 12477356
5-hydroxytryptamine receptor 1A Ki = 397.0 nM 6.4 In vitro binding affinity at 5-hydroxytryptamine receptor 1A receptor in rat hip... 10649982
5-hydroxytryptamine receptor 1A Ki = 397.0 nM 6.4 Binding affinity towards 5-hydroxytryptamine 1A receptor from rat hippocampal me... 12477356
Adrenergic receptor alpha-1 Ki = 406.0 nM 6.39 In vitro binding affinity towards alpha-1 adrenergic receptor by using [3H]prazo... 10649982
Adrenergic receptor alpha-1 Ki = 406.0 nM 6.39 Binding affinity towards Alpha-1 adrenergic receptor from rat cortical membranes 12477356
D(2) dopamine receptor Ki = 2350.0 nM 5.63 In vitro binding affinity at human Dopamine receptor D2 (long) by [3H]spiroperid... 10649982
D(2) dopamine receptor Ki = 2350.0 nM 5.63 Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as ra... 12477356

Literature References

PubMed DOI Target Context # Activities
10649982 10.1021/jm991138z D(4) dopamine receptor 1
10649982 10.1021/jm991138z D(2) dopamine receptor 1
10649982 10.1021/jm991138z 5-hydroxytryptamine receptor 1A 1
10649982 10.1021/jm991138z Adrenergic receptor alpha-1 1
12477356 10.1021/jm020952a D(3) dopamine receptor 1
12477356 10.1021/jm020952a D(4) dopamine receptor 1
12477356 10.1021/jm020952a D(2) dopamine receptor 1
12477356 10.1021/jm020952a 5-hydroxytryptamine receptor 1A 1
12477356 10.1021/jm020952a Adrenergic receptor alpha-1 1
12477356 10.1021/jm020952a No relevant target 1

Data from ChEMBL 36 via Core Engine