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Compound Detail

CHEMBL3950977

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O=C(N[C@H]1CC[C@@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3950977
Phase Preclinical
Structure Type MOL
InChI Key AAELEHAFAYIZRH-KDURUIRLSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.39
ALogP
6
HBA
1
HBD
61.6
PSA (Ų)
0.62
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 C24H30N4O2S
MW 438.60
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.77

Activity Summary

Ki 12 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.72 9.2467 0.2 3
Unchecked
CHEMBL612545
 Ki 9.6 9.6 0.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.09 8.7933 0.8 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.86 8.7933 1.4 3
D(3) dopamine receptor
CHEMBL234
 Ki 8.64 8.64 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.19 nM 9.72 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 27487565
Unchecked Ki = 0.25 nM 9.6 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.25 nM 9.6 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
D(2) dopamine receptor Ki = 0.82 nM 9.09 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 0.82 nM 9.09 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 2A Ki = 0.98 nM 9.01 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.98 nM 9.01 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 1.37 nM 8.86 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 1.37 nM 8.86 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 2.2 nM 8.66 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 27487565
D(3) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... 27487565
D(2) dopamine receptor Ki = 6.3 nM 8.2 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