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Compound Detail

CHEMBL191054

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Cc1c(Cl)ccc2c1N1[C@H](CNC[C@H]1C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191054
Phase Preclinical
Structure Type MOL
InChI Key SZWVUASESVZMCY-KCJUWKMLSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

236.8
MW (Da)
2.37
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17ClN2
MW 236.75
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.54

Activity Summary

Ki 6 meas. best 8.72
IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.72 8.72 1.9 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.72 7.56 19.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.72 7.56 19.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 1.9 nM 8.72 Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT ra... 15975787
5-hydroxytryptamine receptor 2C Ki = 1.9 nM 8.72 Displacement of [3H]5HT from human recombinant 5HT2C receptor expressed in CHO c... 16361098
5-hydroxytryptamine receptor 2B Ki = 19.0 nM 7.72 Binding affinity toward 5-HT2B receptor evaluated by displacement of [3H]5-HT ra... 15975787
5-hydroxytryptamine receptor 2A Ki = 19.0 nM 7.72 Displacement of [125I]DOI from human recombinant 5HT2A receptor expressed in CHO... 16361098
5-hydroxytryptamine receptor 2A Ki = 40.0 nM 7.4 Binding affinity toward 5-HT2A receptor evaluated by displacement of [125I]DOI r... 15975787
5-hydroxytryptamine receptor 2B Ki = 40.0 nM 7.4 Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO c... 16361098
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2500.0 nM 5.6 Inhibition of hERG potassium channel expressed in CHO cells by whole cell patch ... 16361098

Literature References

PubMed DOI Target Context # Activities
15975787 10.1016/j.bmcl.2005.05.074 5-hydroxytryptamine receptor 2C 2
16361098 10.1016/j.bmcl.2005.11.083 5-hydroxytryptamine receptor 2C 2
22122484 10.1021/jm201082a ADMET 2
15975787 10.1016/j.bmcl.2005.05.074 5-hydroxytryptamine receptor 2A 1
15975787 10.1016/j.bmcl.2005.05.074 5-hydroxytryptamine receptor 2B 1
16361098 10.1016/j.bmcl.2005.11.083 5-hydroxytryptamine receptor 2A 1
16361098 10.1016/j.bmcl.2005.11.083 5-hydroxytryptamine receptor 2B 1
16361098 10.1016/j.bmcl.2005.11.083 Voltage-gated inwardly rectifying potassium channel KCNH2 1
16361098 10.1016/j.bmcl.2005.11.083 Phospholipidosis 1

Data from ChEMBL 36 via Core Engine