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Compound Detail

CHEMBL5747372

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O=S(=O)(N[C@H]1CC[C@@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5747372
Phase Preclinical
Structure Type MOL
InChI Key UCRMCTXHTPNGTQ-KDURUIRLSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
4.41
ALogP
7
HBA
1
HBD
65.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O2S3
MW 490.72
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.11

Activity Summary

Ki 10 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.64 9.64 0.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.3 9.24 0.5 3
D(2) dopamine receptor
CHEMBL217
 Ki 8.76 8.76 1.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.67 8.4567 2.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.23 nM 9.64 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.23 nM 9.64 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 0.5 nM 9.3 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.5 nM 9.3 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.76 nM 9.12 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 1.75 nM 8.76 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 1.75 nM 8.76 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 2.14 nM 8.67 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 4.48 nM 8.35 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 4.48 nM 8.35 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine