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Compound Detail

CHEMBL368324

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CN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368324
Phase Preclinical
Structure Type MOL
InChI Key YQXNPUPTPJOJOV-OAHLLOKOSA-N
8
Targets
20
Activities
1
Assay Types
9
PK Parameters
20
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 20 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.09 9.09 0.8 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.83 8.83 1.5 3
D(1A) dopamine receptor
CHEMBL265
 Ki 7.79 7.79 16.2 3
Histamine H1 receptor
CHEMBL4701
 Ki 7.67 7.67 21.3 2
D(2) dopamine receptor
CHEMBL339
 Ki 7.3 7.3 49.6 3
D(3) dopamine receptor
CHEMBL3138
 Ki 6.96 6.96 109.7 3
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.68 6.68 209.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.54 6.54 287.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 133.6 - Rattus norvegicus
AUC 145.4 - Rattus norvegicus
AUC 133.0 - Rattus norvegicus
AUC 179.0 - Rattus norvegicus
AUC 20.35 - Rattus norvegicus
AUC 193.8 - Rattus norvegicus
AUC 156.3 - Rattus norvegicus
AUC 174.4 - Rattus norvegicus
AUC 163.4 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.82 nM 9.09 In vitro binding affinity towards alpha-1 adrenergic receptor in rat frontal cor... 14695828
Adrenergic receptor alpha-1 Ki = 0.82 nM 9.09 Inhibition of [3H]-prazosin binding to Alpha-1 adrenergic receptor in rat fronta... 11784139
5-hydroxytryptamine receptor 2A Ki = 1.48 nM 8.83 Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A rece... 11784139
5-hydroxytryptamine receptor 2A Ki = 1.479 nM 8.83 Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A re... 11784139
5-hydroxytryptamine receptor 2A Ki = 1.48 nM 8.83 In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue ... 14695828
D(1A) dopamine receptor Ki = 16.4 nM 7.79 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 16.22 nM 7.79 Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in ra... 11784139
D(1A) dopamine receptor Ki = 16.4 nM 7.79 In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate ... 14695828
Histamine H1 receptor Ki = 21.3 nM 7.67 Half-maximal inhibition of [3H]pyrilamine binding to Histamine H1 receptor in ra... 11784139
Histamine H1 receptor Ki = 21.3 nM 7.67 In vitro binding affinity towards Histamine H1 receptor of rat frontal cortex ho... 14695828
D(2) dopamine receptor Ki = 49.6 nM 7.3 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(2) dopamine receptor Ki = 49.6 nM 7.3 In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate ... 14695828
D(2) dopamine receptor Ki = 50.12 nM 7.3 Half-maximal inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat ... 11784139
D(3) dopamine receptor Ki = 110.0 nM 6.96 Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat... 11784139
D(3) dopamine receptor Ki = 109.65 nM 6.96 Half-maximal inhibition of [3H]7-OH-DPAT binding to Dopamine receptor D3 in rat ... 11784139
D(3) dopamine receptor Ki = 110.0 nM 6.96 In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes usi... 14695828
Adrenergic receptor alpha-2 Ki = 209.0 nM 6.68 Half-maximal inhibition of [3H]clonidine binding to Alpha-2 adrenergic receptor ... 11784139
Adrenergic receptor alpha-2 Ki = 209.0 nM 6.68 In vitro binding affinity towards alpha-2 adrenergic receptor in rat frontal cor... 14695828
Muscarinic acetylcholine receptor M1 Ki = 287.0 nM 6.54 Half-maximal inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor ... 11784139
Muscarinic acetylcholine receptor M1 Ki = 287.0 nM 6.54 In vitro binding affinity towards M1 receptor of rat frontal cortex homogenate b... 14695828

Literature References

PubMed DOI Target Context # Activities
11784139 10.1021/jm010982y Rattus norvegicus 9
14695828 10.1021/jm0309811 Rattus norvegicus 8
11784139 10.1021/jm010982y Mus musculus 6
14695828 10.1021/jm0309811 Mus musculus 4
11784139 10.1021/jm010982y D(1A) dopamine receptor 2
11784139 10.1021/jm010982y D(3) dopamine receptor 2
11784139 10.1021/jm010982y D(2) dopamine receptor 2
11784139 10.1021/jm010982y 5-hydroxytryptamine receptor 2A 2
11784139 10.1021/jm010982y Muscarinic acetylcholine receptor M1 1
11784139 10.1021/jm010982y Adrenergic receptor alpha-1 1
11784139 10.1021/jm010982y Adrenergic receptor alpha-2 1
11784139 10.1021/jm010982y Histamine H1 receptor 1
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
14695828 10.1021/jm0309811 5-hydroxytryptamine receptor 2A 1
14695828 10.1021/jm0309811 D(1A) dopamine receptor 1
14695828 10.1021/jm0309811 D(2) dopamine receptor 1
14695828 10.1021/jm0309811 Unchecked 1
14695828 10.1021/jm0309811 Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 1

Data from ChEMBL 36 via Core Engine