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Compound Detail

CHEMBL3918755

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O=C(Nc1ccccc1)N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3918755
Phase Preclinical
Structure Type MOL
InChI Key LBCLWNAKMLUAKD-AQYVVDRMSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.19
ALogP
5
HBA
2
HBD
60.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N5OS
MW 463.65
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.73

Activity Summary

Ki 10 meas. best 10.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 10.37 10.37 0.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.68 9.38 0.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.2 9.0467 0.6 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.85 8.645 1.4 2
Unchecked
CHEMBL612545
 Ki 8.85 8.85 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.043 nM 10.37 Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... 27487565
5-hydroxytryptamine receptor 2A Ki = 0.21 nM 9.68 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 27487565
D(2) dopamine receptor Ki = 0.63 nM 9.2 Displacement of [3H]spiperone from recombinant human D2L receptor expressed in C... 27487565
5-hydroxytryptamine receptor 2A Ki = 0.83 nM 9.08 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
D(2) dopamine receptor Ki = 1.06 nM 8.97 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 1.06 nM 8.97 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 1A Ki = 1.4 nM 8.85 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 27487565
Unchecked Ki = 1.42 nM 8.85 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 1.42 nM 8.85 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 1A Ki = 3.65 nM 8.44 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 Unchecked 2
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 NON-PROTEIN TARGET 1
27487565 10.1016/j.ejmech.2016.07.038 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine