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Compound Detail

CHEMBL6016619

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O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6016619
Phase Preclinical
Structure Type MOL
InChI Key PDADFIJOFSWDJB-AQYVVDRMSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

504.7
MW (Da)
6.01
ALogP
6
HBA
1
HBD
48.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4OS2
MW 504.73
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.64

Activity Summary

Ki 8 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.46 10.46 0.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.14 9.14 0.7 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.74 8.74 1.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.45 8.45 3.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.035 nM 10.46 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.035 nM 10.46 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 0.72 nM 9.14 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.72 nM 9.14 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 1.81 nM 8.74 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 1.81 nM 8.74 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 3.54 nM 8.45 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 3.54 nM 8.45 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -

Data from ChEMBL 36 via Core Engine