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Compound Detail

CHEMBL3923240

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

Basic Information

ChEMBL ID CHEMBL3923240
Phase Preclinical
Structure Type MOL
InChI Key BYJLEOXPONSXOY-HDICACEKSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
4.11
ALogP
6
HBA
1
HBD
57.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N4O2S
MW 416.59
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.60

Activity Summary

Ki 10 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.74 9.395 0.2 2
Unchecked
CHEMBL612545
 Ki 9.34 9.34 0.5 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.24 9.125 0.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.71 8.6067 2.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.18 nM 9.74 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 27487565
Unchecked Ki = 0.46 nM 9.34 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.46 nM 9.34 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 1A Ki = 0.57 nM 9.24 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 27487565
5-hydroxytryptamine receptor 2A Ki = 0.89 nM 9.05 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 0.97 nM 9.01 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
D(2) dopamine receptor Ki = 1.97 nM 8.71 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 1.97 nM 8.71 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(3) dopamine receptor Ki = 2.0 nM 8.7 Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... 27487565
D(2) dopamine receptor Ki = 4.0 nM 8.4 Displacement of [3H]spiperone from recombinant human D2L receptor expressed in C... 27487565

Literature References

PubMed DOI Target Context # Activities
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 Unchecked 1

Data from ChEMBL 36 via Core Engine