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Compound Detail

CHEMBL6002915

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

Basic Information

ChEMBL ID CHEMBL6002915
Phase Preclinical
Structure Type MOL
InChI Key OJONWBFOVMXDLK-AQYVVDRMSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

565.8
MW (Da)
6.11
ALogP
7
HBA
1
HBD
69.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N5O2S3
MW 565.79
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.37

Activity Summary

Ki 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.7 8.66 2.0 3
Unchecked
CHEMBL612545
 Ki 8.7 8.7 2.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.62 8.45 2.4 4
D(2) dopamine receptor
CHEMBL217
 Ki 8.05 8.05 8.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.99 nM 8.7 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 1A Ki = 1.99 nM 8.7 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
Unchecked Ki = 1.99 nM 8.7 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 1A Ki = 1.99 nM 8.7 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 2A Ki = 2.4 nM 8.62 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 2.4 nM 8.62 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 2.63 nM 8.58 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 2A Ki = 5.2 nM 8.28 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 5.2 nM 8.28 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 8.82 nM 8.05 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 8.82 nM 8.05 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -

Data from ChEMBL 36 via Core Engine