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Compound Detail

CHEMBL6010018

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

Basic Information

ChEMBL ID CHEMBL6010018
Phase Preclinical
Structure Type MOL
InChI Key UKACGFLTHZPIST-KDURUIRLSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.7
MW (Da)
3.67
ALogP
6
HBA
2
HBD
81.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N5O2S2
MW 473.67
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.58

Activity Summary

Ki 8 meas. best 10.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.03 10.03 0.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.0 9.0 1.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.53 8.53 2.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.17 8.17 6.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.093 nM 10.03 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.093 nM 10.03 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 1.01 nM 9.0 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 1.01 nM 9.0 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 2.94 nM 8.53 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 2.94 nM 8.53 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 6.71 nM 8.17 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 6.71 nM 8.17 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine