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

CHEMBL6034636

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
Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nsc5ccccc45)CC3)CC2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6034636
Phase Preclinical
Structure Type MOL
InChI Key CVDQBFXJSLNCIC-MXVIHJGJSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.43
ALogP
5
HBA
2
HBD
64.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N5OS
MW 451.64
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.51

Activity Summary

Ki 8 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.89 8.89 1.3 2
Unchecked
CHEMBL612545
 Ki 8.85 8.85 1.4 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.75 8.75 1.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.59 8.59 2.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.28 nM 8.89 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 1.28 nM 8.89 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
Unchecked Ki = 1.43 nM 8.85 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 1.43 nM 8.85 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 1A Ki = 1.78 nM 8.75 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 1.78 nM 8.75 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
D(2) dopamine receptor Ki = 2.57 nM 8.59 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 2.57 nM 8.59 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -

Data from ChEMBL 36 via Core Engine