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Compound Detail

CHEMBL5855446

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O=C(Cc1cccs1)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5855446
Phase Preclinical
Structure Type MOL
InChI Key DGUPLZWUXDQFTF-MXVIHJGJSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.7
MW (Da)
4.79
ALogP
6
HBA
1
HBD
48.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
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 -2.01

Activity Summary

Ki 8 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.0 10.0 0.1 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.57 9.57 0.3 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.01 9.01 1.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.99 8.99 1.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.1 nM 10.0 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.1 nM 10.0 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
D(2) dopamine receptor Ki = 0.27 nM 9.57 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 0.27 nM 9.57 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 0.98 nM 9.01 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 0.98 nM 9.01 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 2A Ki = 1.02 nM 8.99 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 1.02 nM 8.99 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -

Data from ChEMBL 36 via Core Engine