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Compound Detail

CHEMBL6025384

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O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc[nH]c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6025384
Phase Preclinical
Structure Type MOL
InChI Key SXMSOKPOUASFOI-WGSAOQKQSA-N
4
Targets
11
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 -1.69

Activity Summary

Ki 11 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.7 8.6467 0.2 3
Unchecked
CHEMBL612545
 Ki 9.24 9.24 0.6 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.97 8.675 1.1 4
D(2) dopamine receptor
CHEMBL217
 Ki 8.51 8.51 3.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.2 nM 9.7 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
Unchecked Ki = 0.57 nM 9.24 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.57 nM 9.24 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 1.06 nM 8.97 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 1.06 nM 8.97 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 3.07 nM 8.51 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 3.07 nM 8.51 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 2A Ki = 4.21 nM 8.38 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 4.21 nM 8.38 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 7.58 nM 8.12 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 7.58 nM 8.12 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine