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Compound Detail

CHEMBL5746233

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O=C(N[C@H]1CC[C@@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccc[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5746233
Phase Preclinical
Structure Type MOL
InChI Key LCZMXKRXXCYHBB-KDURUIRLSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
4.13
ALogP
5
HBA
2
HBD
64.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N5OS
MW 437.61
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

Ki 8 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.09 9.09 0.8 2
Unchecked
CHEMBL612545
 Ki 9.08 9.08 0.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.53 8.53 3.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.42 8.42 3.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.81 nM 9.09 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.81 nM 9.09 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
Unchecked Ki = 0.84 nM 9.08 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.84 nM 9.08 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
D(2) dopamine receptor Ki = 2.96 nM 8.53 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 2.96 nM 8.53 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 3.78 nM 8.42 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 3.78 nM 8.42 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine