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Compound Detail

CHEMBL46187

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O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(N3CCN4CCCC4C3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46187
Phase Preclinical
Structure Type MOL
InChI Key XNELKPKYCQGGFW-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
4.32
ALogP
5
HBA
0
HBD
45.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N3O2S
MW 431.56
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

Ki 2 meas. best 9.7
IC50 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.7 9.425 0.2 2
Adenylate cyclase type 5
CHEMBL3189
 IC50 8.14 8.14 7.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 6 Ki = 0.2 nM 9.7 Displacement of [3H]LSD from human 5-hydroxytryptamine 6 receptor expressed in H... 10937732
5-hydroxytryptamine receptor 6 Ki = 0.7 nM 9.15 Binding affinity towards human 5-hydroxytryptamine 6 receptor 12825922
Adenylate cyclase type 5 IC50 = 7.2 nM 8.14 Antagonistic activity evaluated in adenylyl cyclase assay 10937732

Literature References

PubMed DOI Target Context # Activities
10937732 10.1016/s0960-894x(00)00320-6 Adrenergic receptor alpha-1 1
10937732 10.1016/s0960-894x(00)00320-6 Adenylate cyclase type 5 1
10937732 10.1016/s0960-894x(00)00320-6 D(1B) dopamine receptor 1
10937732 10.1016/s0960-894x(00)00320-6 D(4) dopamine receptor 1
10937732 10.1016/s0960-894x(00)00320-6 D(3) dopamine receptor 1
10937732 10.1016/s0960-894x(00)00320-6 D(2) dopamine receptor 1
10937732 10.1016/s0960-894x(00)00320-6 D(1A) dopamine receptor 1
10937732 10.1016/s0960-894x(00)00320-6 Muscarinic acetylcholine receptors; M1 & M2 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 7 1
12825922 10.1021/jm030030n 5-hydroxytryptamine receptor 6 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 2C 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 2B 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 2A 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 1F 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 1D 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 1B 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 1A 1
10937732 10.1016/s0960-894x(00)00320-6 5-hydroxytryptamine receptor 6 1

Data from ChEMBL 36 via Core Engine