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Compound Detail

CHEMBL2165117

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O=C1NCCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165117
Phase Preclinical
Structure Type MOL
InChI Key QXPBZNWEPREKHB-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
3.87
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25Cl2N3O2
MW 434.37
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.03

Activity Summary

Ki 7 meas. best 7.84
EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.84 7.84 14.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.75 7.7233 18.0 3
D(2) dopamine receptor
CHEMBL217
 EC50 7.7 7.61 20.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.54 7.54 29.2 1
Histamine H1 receptor
CHEMBL4701
 Ki 7.05 7.05 89.6 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 6.59 6.59 254.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 14.3 nM 7.84 Receptor Binding Assay: 5-HT1A: (1) The prepared membrane was applied with appro... -
D(2) dopamine receptor Ki = 18.0 nM 7.75 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO c... 22845053
D(2) dopamine receptor Ki = 18.0 nM 7.75 Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug ... -
D(2) dopamine receptor EC50 = 20.0 nM 7.7 Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin r... 22845053
D(2) dopamine receptor Ki = 21.2 nM 7.67 Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with ... -
5-hydroxytryptamine receptor 2A Ki = 29.2 nM 7.54 Receptor Binding Assay: 5-HT2A:(1) The prepared membrane was applied with buffer... -
D(2) dopamine receptor EC50 = 30.0 nM 7.52 Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-st... -
Histamine H1 receptor Ki = 89.6 nM 7.05 Receptor Binding Assay: Histamine H1: (1) The prepared membrane was applied with... -
5-hydroxytryptamine receptor 7 Ki = 254.0 nM 6.59 Receptor Binding Assay: 5-HT7: (1) The prepared membrane was applied with buffer... -

Literature References

PubMed DOI Target Context # Activities
22845053 10.1021/jm300603y D(2) dopamine receptor 5

Data from ChEMBL 36 via Core Engine