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Compound Detail

CHEMBL446840

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NS(=O)(=O)c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1.O=C(O)/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL446840
Phase Preclinical
Structure Type MOL
InChI Key YAZYYGDPISTBAK-DTHFRSEHSA-N
Parent Compound CHEMBL483201
Active Moiety CHEMBL483201
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
2.75
ALogP
7
HBA
5
HBD
142.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H46N2O8S
MW 642.82
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.28

Activity Summary

EC50 9 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.8 9.8 0.2 2
Unchecked
CHEMBL612545
 EC50 8.62 6.31 2.4 2
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.5 6.5 316.2 2
Beta-3 adrenergic receptor
CHEMBL246
 EC50 5.8 5.8 1584.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.1585 nM 9.8 Agonist activity at human cloned beta2 adrenergic receptor expressed in CHO cell... 19317397
Beta-2 adrenergic receptor EC50 = 0.1585 nM 9.8 Agonist activity at human recombinant beta2 adrenergic receptor expressed in CHO... 20462258
Unchecked EC50 = 2.4 nM 8.62 Inhibition of prostaglandin F2alpha-induced contraction in human lung bronchus 19317397
Beta-1 adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at human cloned beta-1 adrenergic receptor expressed in CHO cel... 19317397
Beta-1 adrenergic receptor EC50 = 316.23 nM 6.5 Agonist activity at human recombinant beta-1 adrenergic receptor expressed in CH... 20462258
Beta-3 adrenergic receptor EC50 = 1584.89 nM 5.8 Agonist activity at human cloned beta3 adrenergic receptor expressed in CHO cell... 19317397
Beta-3 adrenergic receptor EC50 = 1584.89 nM 5.8 Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO... 20462258
Unchecked EC50 = 100000.0 nM 4.0 Selectivity assessed as difference in pEC50 for human cloned beta2 adrenergic re... 19317397

Literature References

PubMed DOI Target Context # Activities
19317397 10.1021/jm801016j Unchecked 4
19317397 10.1021/jm801016j Beta-2 adrenergic receptor 2
20462258 10.1021/jm100326d Beta-2 adrenergic receptor 2
19317397 10.1021/jm801016j Beta-1 adrenergic receptor 1
19317397 10.1021/jm801016j Beta-3 adrenergic receptor 1
19317397 10.1021/jm801016j No relevant target 1
19317397 10.1021/jm801016j Trachea 1
19317397 10.1021/jm801016j ADMET 1
19317397 10.1021/jm801016j Cavia porcellus 1
20462258 10.1021/jm100326d Beta-1 adrenergic receptor 1
20462258 10.1021/jm100326d Beta-3 adrenergic receptor 1
20462258 10.1021/jm100326d Liver microsomes 1

Data from ChEMBL 36 via Core Engine