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Compound Detail

CHEMBL120512

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CN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL120512
Phase Preclinical
Structure Type MOL
InChI Key YQXNPUPTPJOJOV-UHFFFAOYSA-N
6
Targets
28
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

333.9
MW (Da)
3.59
ALogP
4
HBA
0
HBD
11.4
PSA (Ų)
0.79
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 C17H20ClN3S
MW 333.89
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.16

Activity Summary

Ki 27 meas. best 8.94
IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 8.94 8.8217 1.1 6
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.94 8.94 1.1 2
D(2) dopamine receptor
CHEMBL339
 Ki 8.7 8.2063 2.0 8
D(3) dopamine receptor
CHEMBL3138
 Ki 8.4 8.3933 4.0 3
D(1A) dopamine receptor
CHEMBL265
 Ki 7.8 7.6575 15.8 8
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.14 nM 8.94 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139
5-hydroxytryptamine receptor 2A Ki = 1.148 nM 8.94 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
Serotonin 2 (5-HT2) receptor Ki = 1.14 nM 8.94 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
Serotonin 2 (5-HT2) receptor Ki = 1.259 nM 8.9 pKi value for 5-hydroxytryptamine 2 receptor binding site 9748351
Serotonin 2 (5-HT2) receptor Ki = 1.48 nM 8.83 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
Serotonin 2 (5-HT2) receptor Ki = 1.585 nM 8.8 pKi value for 5-hydroxytryptamine 2 receptor binding site 9748351
Serotonin 2 (5-HT2) receptor Ki = 1.72 nM 8.76 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
D(2) dopamine receptor Ki = 1.995 nM 8.7 pKi value for Dopamine receptor D2 binding site 9748351
Serotonin 2 (5-HT2) receptor Ki = 1.995 nM 8.7 pKi value for 5-hydroxytryptamine 2 receptor binding site 9748351
D(2) dopamine receptor Ki = 2.06 nM 8.69 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
D(2) dopamine receptor Ki = 3.8 nM 8.42 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 3.802 nM 8.42 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 3.8 nM 8.42 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
D(3) dopamine receptor Ki = 3.981 nM 8.4 Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ... 11784139
D(2) dopamine receptor Ki = 3.981 nM 8.4 pKi value for Dopamine receptor D2 binding site 9748351
D(3) dopamine receptor Ki = 4.1 nM 8.39 Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat... 11784139
D(3) dopamine receptor Ki = 4.1 nM 8.39 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
D(1A) dopamine receptor Ki = 15.85 nM 7.8 pKi value for Dopamine receptor D1 binding site 9748351
D(1A) dopamine receptor Ki = 16.4 nM 7.79 Binding affinity which represents concentration giving half-maximal inhibition o... 9748351
D(1A) dopamine receptor Ki = 19.95 nM 7.7 pKi value for Dopamine receptor D1 binding site 9748351

Literature References

PubMed DOI Target Context # Activities
9748351 10.1021/jm9706832 Serotonin 2 (5-HT2) receptor 6
9748351 10.1021/jm9706832 D(1A) dopamine receptor 6
9748351 10.1021/jm9706832 D(2) dopamine receptor 6
9748351 10.1021/jm9706832 Unchecked 6
9748351 10.1021/jm9706832 D(3) dopamine receptor 3
9748351 10.1021/jm9706832 Dopamine D1 and D2 receptor 3
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
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 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine