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Compound Detail

CHEMBL5891297

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O=S(=O)(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5891297
Phase Preclinical
Structure Type MOL
InChI Key KVQQVUQXVQANFT-AQYVVDRMSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

524.7
MW (Da)
5.09
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N4O3S2
MW 524.71
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.41

Activity Summary

Ki 11 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.07 10.07 0.1 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.24 9.24 0.6 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.16 8.605 0.7 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.77 8.2367 1.7 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.085 nM 10.07 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.085 nM 10.07 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
D(2) dopamine receptor Ki = 0.58 nM 9.24 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 0.58 nM 9.24 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 2A Ki = 0.69 nM 9.16 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.69 nM 9.16 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 1.69 nM 8.77 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 2A Ki = 8.93 nM 8.05 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 8.93 nM 8.05 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 10.6 nM 7.97 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 10.6 nM 7.97 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine