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Compound Detail

CHEMBL2165137

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Clc1cccc(C2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165137
Phase Preclinical
Structure Type MOL
InChI Key DXXXGJIMFKZHRL-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
6.64
ALogP
4
HBA
0
HBD
25.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24Cl2N2OS
MW 435.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.50

Activity Summary

Ki 6 meas. best 9.22
EC50 3 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 9.22 9.22 0.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.22 9.22 0.6 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.22 9.22 0.6 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.22 9.22 0.6 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.68 7.29 21.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.38 7.38 42.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.6 nM 9.22 Binding affinity to 5-HT1A receptor 22845053
5-hydroxytryptamine receptor 2C Ki = 0.6 nM 9.22 Binding affinity to 5-HT2C receptor 22845053
5-hydroxytryptamine receptor 2B Ki = 0.6 nM 9.22 Binding affinity to 5-HT2B receptor 22845053
5-hydroxytryptamine receptor 2A Ki = 0.6 nM 9.22 Binding affinity to 5-HT2A receptor 22845053
D(2) dopamine receptor EC50 = 21.0 nM 7.68 cAMP GloSensor Assay: HEK293T cells co-expressing the cAMP biosensor GloSensor-2... -
D(2) dopamine receptor Ki = 42.0 nM 7.38 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO c... 22845053
D(2) dopamine receptor Ki = 42.0 nM 7.38 Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug ... -
D(2) dopamine receptor EC50 = 79.0 nM 7.1 Agonist activity at D2L receptor in human HTLA cells assessed as beta arrestin r... 22845053
D(2) dopamine receptor EC50 = 82.0 nM 7.09 Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-st... -

Literature References

PubMed DOI Target Context # Activities
22845053 10.1021/jm300603y D(2) dopamine receptor 5
22845053 10.1021/jm300603y Mus musculus 2
22845053 10.1021/jm300603y 5-hydroxytryptamine receptor 1A 1
22845053 10.1021/jm300603y 5-hydroxytryptamine receptor 2C 1
22845053 10.1021/jm300603y 5-hydroxytryptamine receptor 2B 1
22845053 10.1021/jm300603y 5-hydroxytryptamine receptor 2A 1
22845053 10.1021/jm300603y D(1B) dopamine receptor 1
22845053 10.1021/jm300603y D(4) dopamine receptor 1
22845053 10.1021/jm300603y D(3) dopamine receptor 1
22845053 10.1021/jm300603y D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine