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Compound Detail

CHEMBL5965882

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O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2cc(Cl)ccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5965882
Phase Preclinical
Structure Type MOL
InChI Key AXFCFTMMGTUXSG-XYWHTSSQSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

575.2
MW (Da)
6.21
ALogP
7
HBA
1
HBD
65.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31ClN4O2S3
MW 575.23
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.84

Activity Summary

Ki 11 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.1 8.1933 0.8 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.04 8.755 0.9 4
Unchecked
CHEMBL612545
 Ki 8.44 8.44 3.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.01 8.01 9.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.79 nM 9.1 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 2A Ki = 0.91 nM 9.04 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.91 nM 9.04 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 3.39 nM 8.47 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 3.39 nM 8.47 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
Unchecked Ki = 3.6 nM 8.44 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 3.6 nM 8.44 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
D(2) dopamine receptor Ki = 9.76 nM 8.01 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 9.76 nM 8.01 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 18.4 nM 7.74 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 18.4 nM 7.74 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine