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Compound Detail

CHEMBL5976918

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O=C(Cc1coc2ccccc12)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5976918
Phase Preclinical
Structure Type MOL
InChI Key YRFHSWLWNMFJNN-AFARHQOCSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
5.47
ALogP
6
HBA
1
HBD
61.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N4O2S
MW 502.68
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.38

Activity Summary

Ki 8 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.74 9.74 0.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.64 9.64 0.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.73 8.73 1.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.12 8.12 7.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.18 nM 9.74 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.18 nM 9.74 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
D(2) dopamine receptor Ki = 0.23 nM 9.64 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 0.23 nM 9.64 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 2A Ki = 1.87 nM 8.73 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 1.87 nM 8.73 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 7.55 nM 8.12 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 7.55 nM 8.12 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine