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

CHEMBL3966842

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
O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3966842
Phase Preclinical
Structure Type MOL
InChI Key UCRMCTXHTPNGTQ-WGSAOQKQSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
4.41
ALogP
7
HBA
1
HBD
65.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N4O2S3
MW 490.72
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.11

Activity Summary

Ki 15 meas. best 10.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 10.37 10.37 0.0 1
Unchecked
CHEMBL612545
 Ki 10.37 10.37 0.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.52 9.344 0.3 5
D(2) dopamine receptor
CHEMBL217
 Ki 9.37 9.37 0.4 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.96 8.715 1.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.043 nM 10.37 Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... 27487565
Unchecked Ki = 0.043 nM 10.37 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.043 nM 10.37 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 0.3 nM 9.52 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 27487565
5-hydroxytryptamine receptor 2A Ki = 0.3 nM 9.52 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.3 nM 9.52 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 0.43 nM 9.37 Displacement of [3H]spiperone from recombinant human D2L receptor expressed in C... 27487565
D(2) dopamine receptor Ki = 0.43 nM 9.37 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 0.43 nM 9.37 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 2A Ki = 0.83 nM 9.08 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.83 nM 9.08 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 1.1 nM 8.96 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 27487565
5-hydroxytryptamine receptor 1A Ki = 1.14 nM 8.94 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 3.3 nM 8.48 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 3.3 nM 8.48 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Literature References

PubMed DOI Target Context # Activities
27487565 10.1016/j.ejmech.2016.07.038 Unchecked 2
27487565 10.1016/j.ejmech.2016.07.038 D(3) dopamine receptor 1
27487565 10.1016/j.ejmech.2016.07.038 D(2) dopamine receptor 1
27487565 10.1016/j.ejmech.2016.07.038 5-hydroxytryptamine receptor 1A 1
27487565 10.1016/j.ejmech.2016.07.038 5-hydroxytryptamine receptor 2A 1
27487565 10.1016/j.ejmech.2016.07.038 NON-PROTEIN TARGET 1
27487565 10.1016/j.ejmech.2016.07.038 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine