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Compound Detail

CHEMBL333246

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CN1CCN(C2Cn3cccc3Sc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333246
Phase Preclinical
Structure Type MOL
InChI Key PUSGNVOFKAPWQM-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
2.94
ALogP
4
HBA
0
HBD
11.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3S
MW 299.44
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.89

Activity Summary

Ki 15 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.11 8.105 7.8 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.6 7.6 25.0 2
D(3) dopamine receptor
CHEMBL3138
 Ki 7.24 7.0733 57.0 3
D(2) dopamine receptor
CHEMBL339
 Ki 7.16 7.1275 70.0 4
D(1A) dopamine receptor
CHEMBL265
 Ki 6.8 6.735 158.5 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 2 (5-HT2) receptor Ki = 7.85 nM 8.11 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
Serotonin 2 (5-HT2) receptor Ki = 7.943 nM 8.1 pKi value for 5-hydroxytryptamine 2 receptor binding site 9748351
5-hydroxytryptamine receptor 2A Ki = 25.0 nM 7.6 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139
5-hydroxytryptamine receptor 2A Ki = 25.12 nM 7.6 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
D(3) dopamine receptor Ki = 57.0 nM 7.24 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
D(2) dopamine receptor Ki = 70.0 nM 7.16 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
D(2) dopamine receptor Ki = 70.79 nM 7.15 pKi value for Dopamine receptor D2 binding site 9748351
D(2) dopamine receptor Ki = 79.0 nM 7.1 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 79.43 nM 7.1 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(3) dopamine receptor Ki = 103.0 nM 6.99 Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat... 11784139
D(3) dopamine receptor Ki = 102.33 nM 6.99 Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ... 11784139
D(1A) dopamine receptor Ki = 160.0 nM 6.8 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
D(1A) dopamine receptor Ki = 158.49 nM 6.8 pKi value for Dopamine receptor D1 binding site 9748351
D(1A) dopamine receptor Ki = 216.0 nM 6.67 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 213.8 nM 6.67 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139

Literature References

PubMed DOI Target Context # Activities
11784139 10.1021/jm010982y 5-hydroxytryptamine receptor 2A 2
11784139 10.1021/jm010982y D(1A) dopamine receptor 2
11784139 10.1021/jm010982y D(2) dopamine receptor 2
11784139 10.1021/jm010982y D(3) dopamine receptor 2
9748351 10.1021/jm9706832 Serotonin 2 (5-HT2) receptor 2
9748351 10.1021/jm9706832 D(1A) dopamine receptor 2
9748351 10.1021/jm9706832 D(2) dopamine receptor 2
9748351 10.1021/jm9706832 Unchecked 2
11784139 10.1021/jm010982y Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 1
11784139 10.1021/jm010982y Dopamine receptors; D1 & D2 1
11784139 10.1021/jm010982y Unchecked 1
9748351 10.1021/jm9706832 D(3) dopamine receptor 1
9748351 10.1021/jm9706832 Dopamine D1 and D2 receptor 1

Data from ChEMBL 36 via Core Engine