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Compound Detail

CHEMBL176169

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Cc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL176169
Phase Preclinical
Structure Type MOL
InChI Key RLPMXJWKLTTXDD-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
3.46
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 C18H21N3S
MW 311.45
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.88

Activity Summary

Ki 10 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.96 8.96 1.1 1
Histamine H1 receptor
CHEMBL4701
 Ki 8.57 8.57 2.7 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 8.38 8.38 4.2 1
D(3) dopamine receptor
CHEMBL3138
 Ki 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 Ki 7.74 7.2633 18.2 3
D(1A) dopamine receptor
CHEMBL265
 Ki 7.15 7.15 71.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.9 6.9 126.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 1.1 nM 8.96 In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue ... 14695828
Histamine H1 receptor Ki = 2.7 nM 8.57 In vitro binding affinity towards Histamine H1 receptor of rat frontal cortex ho... 14695828
Adrenergic receptor alpha-1 Ki = 4.2 nM 8.38 In vitro binding affinity towards alpha-1 adrenergic receptor in rat frontal cor... 14695828
D(3) dopamine receptor Ki = 18.0 nM 7.75 In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes usi... 14695828
Unchecked Ki = 18.2 nM 7.74 Binding affinity of compound towards dopamine receptor D3 was determined 15808487
D(1A) dopamine receptor Ki = 71.0 nM 7.15 In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate ... 14695828
Unchecked Ki = 70.79 nM 7.15 Binding affinity of compound towards dopamine receptor D1 was determined 15808487
D(2) dopamine receptor Ki = 126.0 nM 6.9 In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate ... 14695828
Unchecked Ki = 125.89 nM 6.9 Binding affinity of compound towards dopamine receptor D2 was determined 15808487
Muscarinic acetylcholine receptor M1 Ki = 2300.0 nM 5.64 In vitro binding affinity towards M1 receptor of rat frontal cortex homogenate b... 14695828

Literature References

PubMed DOI Target Context # Activities
15808487 10.1016/j.bmcl.2005.02.012 Unchecked 3
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 D(3) dopamine receptor 1
14695828 10.1021/jm0309811 Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a) 1
14695828 10.1021/jm0309811 ADMET 1
14695828 10.1021/jm0309811 Histamine H1 receptor 1
14695828 10.1021/jm0309811 Muscarinic acetylcholine receptor M1 1
14695828 10.1021/jm0309811 Adrenergic receptor alpha-1 1
14695828 10.1021/jm0309811 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine