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Compound Detail

CHEMBL185836

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C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185836
Phase Preclinical
Structure Type MOL
InChI Key MHWIKAADEJCYCU-ZHRRBRCNSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
4.28
ALogP
5
HBA
4
HBD
94.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O3S2
MW 455.61
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.31

Activity Summary

EC50 6 meas. best 9.06
Ki 3 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.06 9.06 0.9 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.68 7.43 21.0 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 7.68 7.43 21.0 2
Beta-3 adrenergic receptor
CHEMBL246
 Ki 7.52 7.52 30.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.29 7.29 51.0 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.88 nM 9.06 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-3 adrenergic receptor EC50 = 0.88 nM 9.06 Agonist activity at Homo sapiens (human) beta3 adrenoreceptor 21170122
Beta-2 adrenergic receptor EC50 = 21.0 nM 7.68 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-1 adrenergic receptor EC50 = 21.0 nM 7.68 Agonist activity at Homo sapiens (human) beta1 adrenoreceptor 21170122
Beta-3 adrenergic receptor Ki = 30.0 nM 7.52 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546707
Beta-2 adrenergic receptor Ki = 51.0 nM 7.29 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546707
Beta-1 adrenergic receptor EC50 = 66.0 nM 7.18 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-2 adrenergic receptor EC50 = 66.0 nM 7.18 Agonist activity at Homo sapiens (human) beta2 adrenoreceptor 21170122
Beta-1 adrenergic receptor Ki = 110.0 nM 6.96 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-1 adrenergic receptor 3
15546707 10.1016/j.bmcl.2004.10.035 Beta-2 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