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Compound Detail

CHEMBL5864883

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O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5864883
Phase Preclinical
Structure Type MOL
InChI Key PPOMMOPYGUOVFS-WGSAOQKQSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.94
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O3S2
MW 474.65
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.64

Activity Summary

Ki 11 meas. best 10.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.21 10.21 0.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.36 9.335 0.4 4
D(2) dopamine receptor
CHEMBL217
 Ki 8.7 8.7 2.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.54 8.47 2.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.062 nM 10.21 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.062 nM 10.21 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 0.44 nM 9.36 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.44 nM 9.36 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.49 nM 9.31 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.49 nM 9.31 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 1.98 nM 8.7 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 1.98 nM 8.7 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 2.87 nM 8.54 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 2.87 nM 8.54 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 4.72 nM 8.33 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine