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Compound Detail

CHEMBL184407

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C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NS(=O)(=O)c2cccs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184407
Phase Preclinical
Structure Type MOL
InChI Key ATOBZBFTPJRCNY-IERDGZPVSA-N
3
Targets
15
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

549.7
MW (Da)
3.62
ALogP
8
HBA
4
HBD
137.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O6S3
MW 549.70
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.18

Activity Summary

EC50 9 meas. best 9.68
Ki 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.68 9.68 0.2 3
Beta-3 adrenergic receptor
CHEMBL246
 Ki 8.4 8.4 4.0 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.75 7.62 18.0 3
Beta-1 adrenergic receptor
CHEMBL213
 EC50 7.75 7.49 18.0 3
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.32 7.32 48.0 2
Beta-1 adrenergic receptor
CHEMBL213
 Ki 7.18 7.18 66.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.21 nM 9.68 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546708
Beta-3 adrenergic receptor EC50 = 0.21 nM 9.68 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-3 adrenergic receptor EC50 = 0.21 nM 9.68 Agonist activity at Homo sapiens (human) beta3 adrenoreceptor 21170122
Beta-3 adrenergic receptor Ki = 4.0 nM 8.4 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546708
Beta-3 adrenergic receptor Ki = 4.0 nM 8.4 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546707
Beta-2 adrenergic receptor EC50 = 18.0 nM 7.75 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546708
Beta-2 adrenergic receptor EC50 = 18.0 nM 7.75 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-1 adrenergic receptor EC50 = 18.0 nM 7.75 Agonist activity at Homo sapiens (human) beta1 adrenoreceptor 21170122
Beta-1 adrenergic receptor EC50 = 44.0 nM 7.36 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546708
Beta-1 adrenergic receptor EC50 = 44.0 nM 7.36 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-2 adrenergic receptor EC50 = 44.0 nM 7.36 Agonist activity at Homo sapiens (human) beta2 adrenoreceptor 21170122
Beta-2 adrenergic receptor Ki = 48.0 nM 7.32 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546708
Beta-2 adrenergic receptor Ki = 48.0 nM 7.32 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546707
Beta-1 adrenergic receptor Ki = 66.0 nM 7.18 Binding inhibition constant was determined by inhibition of [125I]-iodocyanopind... 15546708
Beta-1 adrenergic receptor Ki = 66.0 nM 7.18 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
15546708 10.1016/j.bmcl.2004.09.054 Beta-3 adrenergic receptor 3
15546708 10.1016/j.bmcl.2004.09.054 Beta-1 adrenergic receptor 3
15546708 10.1016/j.bmcl.2004.09.054 Beta-2 adrenergic receptor 3
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