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Compound Detail

CHEMBL5854151

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O=[N+]([O-])c1ccc2sc(S(=O)(=O)N[C@H]3CC[C@H](CCN4CCN(c5nsc6ccccc56)CC4)CC3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5854151
Phase Preclinical
Structure Type MOL
InChI Key SPBIQVBLOPVLFL-XUTJKUGGSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

585.8
MW (Da)
5.47
ALogP
9
HBA
1
HBD
108.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N5O4S3
MW 585.78
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.88

Activity Summary

Ki 11 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.74 8.54 1.8 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.59 8.1233 2.5 3
D(2) dopamine receptor
CHEMBL217
 Ki 8.19 8.19 6.5 2
Unchecked
CHEMBL612545
 Ki 8.03 8.03 9.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.82 nM 8.74 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 1.82 nM 8.74 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 2.55 nM 8.59 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 2A Ki = 4.62 nM 8.34 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 4.62 nM 8.34 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 6.49 nM 8.19 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 6.49 nM 8.19 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
Unchecked Ki = 9.37 nM 8.03 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 9.37 nM 8.03 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 1A Ki = 12.8 nM 7.89 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 12.8 nM 7.89 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine