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Compound Detail

CHEMBL361505

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COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361505
Phase Preclinical
Structure Type MOL
InChI Key GGFAWZQZGYUXOY-IERDGZPVSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
4.29
ALogP
6
HBA
4
HBD
103.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O4S2
MW 485.63
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.18

Activity Summary

EC50 6 meas. best 9.26
Ki 3 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.26 9.26 0.6 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.18 7.86 6.6 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.18 7.86 6.6 2
Beta-3 adrenergic receptor
CHEMBL246
 Ki 7.85 7.85 14.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.6 7.6 25.0 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 7.37 7.37 43.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.55 nM 9.26 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-3 adrenergic receptor EC50 = 0.55 nM 9.26 Agonist activity at Homo sapiens (human) beta3 adrenoreceptor 21170122
Beta-2 adrenergic receptor EC50 = 6.6 nM 8.18 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-1 adrenergic receptor EC50 = 6.6 nM 8.18 Agonist activity at Homo sapiens (human) beta1 adrenoreceptor 21170122
Beta-3 adrenergic receptor Ki = 14.0 nM 7.85 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546707
Beta-2 adrenergic receptor Ki = 25.0 nM 7.6 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546707
Beta-1 adrenergic receptor EC50 = 29.0 nM 7.54 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-2 adrenergic receptor EC50 = 29.0 nM 7.54 Agonist activity at Homo sapiens (human) beta2 adrenoreceptor 21170122
Beta-1 adrenergic receptor Ki = 43.0 nM 7.37 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546707

Literature References

PubMed DOI Target Context # Activities
15546707 10.1016/j.bmcl.2004.10.035 Beta-3 adrenergic receptor 4
15546707 10.1016/j.bmcl.2004.10.035 Beta-2 adrenergic receptor 3
15546707 10.1016/j.bmcl.2004.10.035 Beta-1 adrenergic receptor 3
15546707 10.1016/j.bmcl.2004.10.035 Adrenergic receptor beta; ADRB1 & ADRB3 1
21170122 10.1007/s00044-009-9257-x Beta-3 adrenergic receptor 1
21170122 10.1007/s00044-009-9257-x Beta-1 adrenergic receptor 1
21170122 10.1007/s00044-009-9257-x Beta-2 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine