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Compound Detail

CHEMBL3940712

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O=C(NCc1ccccc1)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3940712
Phase Preclinical
Structure Type MOL
InChI Key HTHHKXUTDJTRGL-AFARHQOCSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

477.7
MW (Da)
4.87
ALogP
5
HBA
2
HBD
60.5
PSA (Ų)
0.51
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 C27H35N5OS
MW 477.68
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.65

Activity Summary

Ki 10 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.74 9.74 0.2 1
Unchecked
CHEMBL612545
 Ki 9.74 9.74 0.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.04 9.04 0.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.85 8.85 1.4 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.28 8.28 5.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.18 nM 9.74 Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... 27487565
Unchecked Ki = 0.18 nM 9.74 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.18 nM 9.74 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 0.91 nM 9.04 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 27487565
5-hydroxytryptamine receptor 2A Ki = 0.91 nM 9.04 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 1.4 nM 8.85 Displacement of [3H]spiperone from recombinant human D2L receptor expressed in C... 27487565
D(2) dopamine receptor Ki = 1.4 nM 8.85 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 1.4 nM 8.85 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 5.3 nM 8.28 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 27487565
5-hydroxytryptamine receptor 1A Ki = 5.3 nM 8.28 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 5-hydroxytryptamine receptor 1A 1
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 2A 1
27487565 10.1016/j.ejmech.2016.07.038 Unchecked 1

Data from ChEMBL 36 via Core Engine