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Compound Detail

CHEMBL5765463

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N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nsc5ccccc45)CC3)CC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5765463
Phase Preclinical
Structure Type MOL
InChI Key KBFMOHUYUYNYGP-WGSAOQKQSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
4.26
ALogP
7
HBA
1
HBD
85.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N5O2S
MW 463.61
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.69

Activity Summary

Ki 8 meas. best 8.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.99 8.99 1.0 2
Unchecked
CHEMBL612545
 Ki 8.49 8.49 3.2 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.4 8.4 4.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.33 8.33 4.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.03 nM 8.99 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 1.03 nM 8.99 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
Unchecked Ki = 3.21 nM 8.49 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 3.21 nM 8.49 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 1A Ki = 4.01 nM 8.4 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 4.01 nM 8.4 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
D(2) dopamine receptor Ki = 4.65 nM 8.33 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 4.65 nM 8.33 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -

Data from ChEMBL 36 via Core Engine