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Compound Detail

CHEMBL367045

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CN1CCN(C2=Cn3cccc3Sc3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367045
Phase Preclinical
Structure Type MOL
InChI Key JFLBTRDHDHTNGX-UHFFFAOYSA-N
12
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
3.16
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 C17H19N3S
MW 297.43
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.90

Activity Summary

Ki 18 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.3 9.3 0.5 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.19 9.19 0.7 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.96 8.96 1.1 1
Histamine H1 receptor
CHEMBL4701
 Ki 8.57 8.57 2.7 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.08 8.08 8.3 1
D(3) dopamine receptor
CHEMBL3138
 Ki 8.08 8.08 8.3 1
Unchecked
CHEMBL612545
 Ki 8.08 7.85 8.3 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.89 7.89 13.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.77 7.7633 17.0 3
D(1A) dopamine receptor
CHEMBL265
 Ki 7.71 7.71 19.7 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.99 5.99 1020.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.68 5.68 2070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.5 nM 9.3 In vitro binding affinity towards alpha-1 adrenergic receptor in rat frontal cor... 14695828
5-hydroxytryptamine receptor 2A Ki = 0.65 nM 9.19 In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue ... 14695828
5-hydroxytryptamine receptor 2A Ki = 0.65 nM 9.19 Inhibition of [3H]ketanserin binding to rat 5-hydroxytryptamine 2A receptor 15771414
5-hydroxytryptamine receptor 2A Ki = 1.1 nM 8.96 In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in human using... 14695828
Histamine H1 receptor Ki = 2.7 nM 8.57 In vitro binding affinity towards Histamine H1 receptor of rat frontal cortex ho... 14695828
D(3) dopamine receptor Ki = 8.3 nM 8.08 In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes usi... 14695828
Unchecked Ki = 8.318 nM 8.08 Binding affinity of compound towards dopamine receptor D3 was determined 15808487
D(3) dopamine receptor Ki = 8.3 nM 8.08 Inhibition of [3H]7-OH-DPAT binding to Dopamine D3 receptor expressed in Sf9 cel... 15771414
D(2) dopamine receptor Ki = 13.0 nM 7.89 In vitro binding affinity towards Dopamine receptor D2 in human using [3H]-spipe... 14695828
D(2) dopamine receptor Ki = 17.0 nM 7.77 In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate ... 14695828
D(2) dopamine receptor Ki = 17.2 nM 7.76 In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate ... 14695828
Unchecked Ki = 17.38 nM 7.76 Binding affinity of compound towards dopamine receptor D2 was determined 15808487
D(2) dopamine receptor Ki = 17.2 nM 7.76 Inhibition of [3H]spiperone binding to rat dopamine D2 receptor 15771414
D(1A) dopamine receptor Ki = 19.7 nM 7.71 In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate ... 14695828
Unchecked Ki = 19.5 nM 7.71 Binding affinity of compound towards dopamine receptor D1 was determined 15808487
D(1A) dopamine receptor Ki = 19.7 nM 7.71 Inhibition of [3H]-SCH- 23390 binding to rat dopamine D1 receptor 15771414
Adrenergic receptor alpha-2 Ki = 1020.0 nM 5.99 In vitro binding affinity towards alpha-2 adrenergic receptor in rat frontal cor... 14695828
Muscarinic acetylcholine receptor M1 Ki = 2070.0 nM 5.68 In vitro binding affinity towards M1 receptor of rat frontal cortex homogenate b... 14695828

Literature References

PubMed DOI Target Context # Activities
14695828 10.1021/jm0309811 Rattus norvegicus 13
15771414 10.1021/jm049629t Rattus norvegicus 10
14695828 10.1021/jm0309811 Mus musculus 4
14695828 10.1021/jm0309811 D(2) dopamine receptor 3
15808487 10.1016/j.bmcl.2005.02.012 Unchecked 3
14695828 10.1021/jm0309811 Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 2
14695828 10.1021/jm0309811 5-hydroxytryptamine receptor 2A 2
14695828 10.1021/jm0309811 Adrenergic receptor alpha-2 1
15771414 10.1021/jm049629t Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 1
15771414 10.1021/jm049629t D(3) dopamine receptor 1
15771414 10.1021/jm049629t D(2) dopamine receptor 1
15771414 10.1021/jm049629t D(1A) dopamine receptor 1
15771414 10.1021/jm049629t 5-hydroxytryptamine receptor 2A 1
14695828 10.1021/jm0309811 Unchecked 1
14695828 10.1021/jm0309811 Adrenergic receptor alpha-1 1
14695828 10.1021/jm0309811 Muscarinic acetylcholine receptor M1 1
14695828 10.1021/jm0309811 Histamine H1 receptor 1
14695828 10.1021/jm0309811 Dopamine D2 receptor and serotonin 2a receptor 1
14695828 10.1021/jm0309811 ADMET 1
14695828 10.1021/jm0309811 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine