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Compound Detail

CHEMBL5906915

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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 CHEMBL5906915
Phase Preclinical
Structure Type MOL
InChI Key PPOMMOPYGUOVFS-KDURUIRLSA-N
4
Targets
8
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 8 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.13 9.13 0.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.91 8.91 1.2 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.6 8.6 2.5 2
Unchecked
CHEMBL612545
 Ki 8.27 8.27 5.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.74 nM 9.13 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.74 nM 9.13 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 1.22 nM 8.91 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 1.22 nM 8.91 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 2.54 nM 8.6 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 2.54 nM 8.6 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
Unchecked Ki = 5.37 nM 8.27 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 5.37 nM 8.27 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -

Data from ChEMBL 36 via Core Engine