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Compound Detail

CHEMBL188196

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

Basic Information

ChEMBL ID CHEMBL188196
Phase Preclinical
Structure Type MOL
InChI Key WATLMDUSELNTHD-IERDGZPVSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

529.6
MW (Da)
3.75
ALogP
7
HBA
5
HBD
140.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N3O6S2
MW 529.64
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.22

Activity Summary

EC50 6 meas. best 8.77
Ki 3 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 8.77 8.77 1.7 2
Beta-3 adrenergic receptor
CHEMBL246
 Ki 7.77 7.77 17.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.72 7.235 19.0 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 7.72 7.235 19.0 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.8 6.8 160.0 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 1.7 nM 8.77 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-3 adrenergic receptor EC50 = 1.7 nM 8.77 Agonist activity at Homo sapiens (human) beta3 adrenoreceptor 21170122
Beta-3 adrenergic receptor Ki = 17.0 nM 7.77 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546707
Beta-2 adrenergic receptor EC50 = 19.0 nM 7.72 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-1 adrenergic receptor EC50 = 19.0 nM 7.72 Agonist activity at Homo sapiens (human) beta1 adrenoreceptor 21170122
Beta-2 adrenergic receptor Ki = 160.0 nM 6.8 Binding inhibition constant was determined by inhibition of [125I]iodocyanopindo... 15546707
Beta-1 adrenergic receptor EC50 = 180.0 nM 6.75 Agonistic activity was determined by measuring cAMP accumulation in CHO cells ex... 15546707
Beta-2 adrenergic receptor EC50 = 180.0 nM 6.75 Agonist activity at Homo sapiens (human) beta2 adrenoreceptor 21170122
Beta-1 adrenergic receptor Ki = 480.0 nM 6.32 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