Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5885188

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
[C-]#[N+]c1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCN3CCN(c4nsc5ccccc45)CC3)CC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5885188
Phase Preclinical
Structure Type MOL
InChI Key FJGIJPVLRUOQFB-WGSAOQKQSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

499.7
MW (Da)
4.49
ALogP
7
HBA
1
HBD
83.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N5O3S2
MW 499.66
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

Ki 11 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.68 8.3733 2.1 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.68 8.325 2.1 4
Unchecked
CHEMBL612545
 Ki 8.09 8.09 8.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.07 8.07 8.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 2.1 nM 8.68 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 2A Ki = 2.1 nM 8.68 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 2.1 nM 8.68 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 6.08 nM 8.22 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 6.08 nM 8.22 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
Unchecked Ki = 8.19 nM 8.09 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 8.19 nM 8.09 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
D(2) dopamine receptor Ki = 8.54 nM 8.07 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 8.54 nM 8.07 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 2A Ki = 10.7 nM 7.97 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 10.7 nM 7.97 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -

Data from ChEMBL 36 via Core Engine