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Compound Detail

CHEMBL5632374

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CCSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632374
Phase Preclinical
Structure Type MOL
InChI Key ZQZXMTBGWGRXRW-YZSDQEEOSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

506.1
MW (Da)
4.68
ALogP
8
HBA
3
HBD
96.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36ClN5O2S
MW 506.12
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.04

Activity Summary

Ki 7 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.73 6.73 186.0 2
Beta-3 adrenergic receptor
CHEMBL246
 Ki 5.82 5.82 1500.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.68 5.68 2100.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.44 5.44 3600.0 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.28 5.28 5200.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.2 5.2 6280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 186.0 nM 6.73 Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... 37562117
5-hydroxytryptamine receptor 2B Ki = 186.21 nM 6.73 Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... 37562117
Beta-3 adrenergic receptor Ki = 1500.0 nM 5.82 Binding affinity to beta3 adrenergic receptor (unknown origin) assessed as inhib... 37562117
Alpha-2C adrenergic receptor Ki = 2100.0 nM 5.68 Binding affinity to alpha2C receptor (unknown origin) assessed as inhibition con... 37562117
D(4) dopamine receptor Ki = 3600.0 nM 5.44 Binding affinity to dopamine D4 receptor (unknown origin) assessed as inhibition... 37562117
5-hydroxytryptamine receptor 1D Ki = 5200.0 nM 5.28 Binding affinity to 5HT1D receptor (unknown origin) assessed as inhibition const... 37562117
Adenosine receptor A3 Ki = 6280.0 nM 5.2 Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as... 37562117

Literature References

PubMed DOI Target Context # Activities
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2B 2
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2A 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 2C 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A2a 1
37562117 10.1016/j.ejmech.2023.115691 Adenosine receptor A3 1
37562117 10.1016/j.ejmech.2023.115691 5-hydroxytryptamine receptor 1D 1
37562117 10.1016/j.ejmech.2023.115691 D(4) dopamine receptor 1
37562117 10.1016/j.ejmech.2023.115691 Alpha-2C adrenergic receptor 1
37562117 10.1016/j.ejmech.2023.115691 Beta-3 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine