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Compound Detail

CHEMBL3905247

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O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3905247
Phase Preclinical
Structure Type MOL
InChI Key KXAOPEMSBPZNPQ-AQYVVDRMSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

487.7
MW (Da)
5.28
ALogP
5
HBA
2
HBD
64.3
PSA (Ų)
0.39
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 C28H33N5OS
MW 487.67
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.48

Activity Summary

Ki 12 meas. best 10.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 10.54 10.54 0.0 1
Unchecked
CHEMBL612545
 Ki 10.54 10.54 0.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 9.37 9.37 0.4 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.19 9.19 0.6 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.12 8.12 7.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.029 nM 10.54 Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... 27487565
Unchecked Ki = 0.029 nM 10.54 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.029 nM 10.54 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
D(2) dopamine receptor Ki = 0.43 nM 9.37 Displacement of [3H]spiperone from recombinant human D2L receptor expressed in C... 27487565
D(2) dopamine receptor Ki = 0.43 nM 9.37 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 0.43 nM 9.37 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
5-hydroxytryptamine receptor 2A Ki = 0.64 nM 9.19 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 27487565
5-hydroxytryptamine receptor 2A Ki = 0.64 nM 9.19 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.64 nM 9.19 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 7.6 nM 8.12 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 27487565
5-hydroxytryptamine receptor 1A Ki = 7.6 nM 8.12 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 7.6 nM 8.12 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 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