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Compound Detail

CHEMBL426763

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CN1CCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426763
Phase Preclinical
Structure Type MOL
InChI Key HJNMOCAMMZEOBF-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

331.9
MW (Da)
3.81
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 C17H18ClN3S
MW 331.87
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.15

Activity Summary

Ki 8 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.47 9.47 0.3 1
D(2) dopamine receptor
CHEMBL339
 Ki 9.37 9.37 0.4 2
Unchecked
CHEMBL612545
 Ki 9.37 8.93 0.4 3
D(1A) dopamine receptor
CHEMBL265
 Ki 8.72 8.72 1.9 1
D(3) dopamine receptor
CHEMBL3138
 Ki 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.34 nM 9.47 In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue ... 14695828
D(2) dopamine receptor Ki = 0.43 nM 9.37 In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate ... 14695828
Unchecked Ki = 0.4266 nM 9.37 Binding affinity of compound towards dopamine receptor D2 was determined 15808487
D(2) dopamine receptor Ki = 0.43 nM 9.37 Inhibition of [3H]spiperone binding to rat dopamine D2 receptor 15771414
D(1A) dopamine receptor Ki = 1.9 nM 8.72 In vitro binding affinity towards Dopamine receptor D1 in rat tissue homogenate ... 14695828
Unchecked Ki = 1.905 nM 8.72 Binding affinity of compound towards dopamine receptor D1 was determined 15808487
D(3) dopamine receptor Ki = 2.0 nM 8.7 In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes usi... 14695828
Unchecked Ki = 1.995 nM 8.7 Binding affinity of compound towards dopamine receptor D3 was determined 15808487

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
15771414 10.1021/jm049629t D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine