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Compound Detail

CHEMBL5909524

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Cc1ccsc1C(=O)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5909524
Phase Preclinical
Structure Type MOL
InChI Key DJZHLQVGGSLCLE-MXVIHJGJSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.7
MW (Da)
5.17
ALogP
6
HBA
1
HBD
48.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4OS2
MW 468.69
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.93

Activity Summary

Ki 8 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.43 9.43 0.4 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.7 8.7 2.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.55 8.55 2.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.32 8.32 4.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.37 nM 9.43 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.37 nM 9.43 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 2.01 nM 8.7 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 2.01 nM 8.7 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 2.84 nM 8.55 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 2.84 nM 8.55 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
D(2) dopamine receptor Ki = 4.81 nM 8.32 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 4.81 nM 8.32 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -

Data from ChEMBL 36 via Core Engine