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

CHEMBL61789

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
COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61789
Phase Preclinical
Structure Type MOL
InChI Key LGTFCCLATINIEE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

565.3
MW (Da)
6.25
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28BrCl2N3O2
MW 565.34
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.17

Activity Summary

Ki 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL3138
 Ki 8.3 8.145 5.0 2
Sigma 2 receptor
CHEMBL613288
 Ki 7.58 7.58 26.4 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.97 6.97 107.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.19 6.03 652.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.12 6.12 751.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 4.97 nM 8.3 Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as r... 12477356
D(3) dopamine receptor Ki = 10.2 nM 7.99 Binding affinity at dopamine receptor D3 on Sf9 cells by [125I]IABN displacement... 14684327
Sigma 2 receptor Ki = 26.4 nM 7.58 Inhibition of [3H](+)-DTG binding to Sigma opioid receptor (type 2) of rat liver... 14684327
D(2) dopamine receptor Ki = 107.0 nM 6.97 Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement... 14684327
D(4) dopamine receptor Ki = 652.0 nM 6.19 Binding affinity towards human Dopamine receptor D4 using [3H]spiroperidol as ra... 12477356
Sigma non-opioid intracellular receptor 1 Ki = 751.0 nM 6.12 Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig... 14684327
D(4) dopamine receptor Ki = 1345.0 nM 5.87 Binding affinity for human dopamine receptor D4 using [125I]IABN as radioligand 14684327
D(2) dopamine receptor Ki = 3800.0 nM 5.42 Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as ra... 12477356

Literature References

PubMed DOI Target Context # Activities
12477356 10.1021/jm020952a 5-hydroxytryptamine receptor 1A 2
12477356 10.1021/jm020952a Adrenergic receptor alpha-1 2
14684327 10.1016/j.bmcl.2003.09.083 D(2) dopamine receptor 1
14684327 10.1016/j.bmcl.2003.09.083 D(3) dopamine receptor 1
14684327 10.1016/j.bmcl.2003.09.083 Dopamine receptor D2 and D3 1
14684327 10.1016/j.bmcl.2003.09.083 D(4) dopamine receptor 1
14684327 10.1016/j.bmcl.2003.09.083 Sigma non-opioid intracellular receptor 1 1
14684327 10.1016/j.bmcl.2003.09.083 Sigma 2 receptor 1
14684327 10.1016/j.bmcl.2003.09.083 Dopamine receptors; D3 & D4 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 No relevant target 1

Data from ChEMBL 36 via Core Engine