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Compound Detail

CHEMBL5744250

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Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCN3CCN(c4nsc5ccccc45)CC3)CC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5744250
Phase Preclinical
Structure Type MOL
InChI Key LFOIYGHYJZAMLX-BGYRXZFFSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

488.7
MW (Da)
4.25
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N4O3S2
MW 488.68
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.75

Activity Summary

Ki 8 meas. best 8.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.84 8.84 1.4 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.78 8.78 1.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.7 8.7 2.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.68 8.68 2.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.44 nM 8.84 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 1.44 nM 8.84 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 1.65 nM 8.78 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 1.65 nM 8.78 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 2.02 nM 8.7 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 2.02 nM 8.7 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
D(2) dopamine receptor Ki = 2.09 nM 8.68 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 2.09 nM 8.68 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -

Data from ChEMBL 36 via Core Engine