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Compound Detail

CHEMBL42280

L-ADRENALINE
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CNC[C@@H](O)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42280
Name L-ADRENALINE
Phase Preclinical
Structure Type MOL
InChI Key UCTWMZQNUQWSLP-SECBINFHSA-N
3
Targets
3
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

183.2
MW (Da)
0.35
ALogP
4
HBA
4
HBD
72.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H13NO3
MW 183.21
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 1.12

Activity Summary

Ki 3 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 7.35 7.35 45.0 1
Beta-2 adrenergic receptor
CHEMBL2289
 Ki 5.43 5.43 3700.0 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 4.89 4.89 13000.0 1

Pharmacokinetic Data

Parameter Value Units Species
KA 0.09 uM Homo sapiens
KA 96.0 uM Homo sapiens
KA 60.0 uM Homo sapiens
KA 36.1 uM Homo sapiens
KA 0.09 uM Homo sapiens
KA 96.0 uM Homo sapiens
KA 0.87 uM Homo sapiens
KA 0.41 uM Homo sapiens
Ka 96.0 uM Homo sapiens
Ka 11.5 uM Methanothermobacter thermautotrophicus
Ka 0.95 uM Saccharomyces cerevisiae
Ka 0.09 uM Homo sapiens
Ka 96.0 uM Homo sapiens
Ka 36.0 uM Homo sapiens
Ka 45.0 uM Homo sapiens
Ka 63.0 uM Homo sapiens
Ka - - Homo sapiens
Ka - - Homo sapiens
Ka 60.0 uM Homo sapiens
Ka 0.87 uM Homo sapiens
Ka 0.41 uM Homo sapiens
Ka 36.0 uM Homo sapiens
Ka - - Mus musculus
Ka 0.09 uM Homo sapiens
Ka 96.0 uM Homo sapiens
Ka 36.4 uM Homo sapiens
Ka 45.0 uM Homo sapiens
KA 36.4 uM Homo sapiens
KA 0.09 uM Homo sapiens
KA 96.0 uM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 45.0 nM 7.35 Binding of [3H]clonidine to alpha-2-adrenergic receptor of rat cerebral cortical... 10780918
Beta-2 adrenergic receptor Ki = 3700.0 nM 5.43 Binding of [3H]dihydroalprenolol to beta-2 adrenergic receptor of rat cerebral c... 10780918
Beta-1 adrenergic receptor Ki = 13000.0 nM 4.89 Binding of [3H]dihydroalprenolol to beta-1 adrenergic receptor of rat cerebral c... 10780918

Literature References

PubMed DOI Target Context # Activities
18930395 10.1016/j.bmcl.2008.10.005 Unchecked 3
20129782 10.1016/j.bmcl.2010.01.054 Carbonic anhydrase 3
18774300 10.1016/j.bmc.2008.08.043 Carbonic anhydrase 2 2
9461646 10.1021/np970343j Prostaglandin G/H synthase 2 2
9461646 10.1021/np970343j Prostaglandin G/H synthase 1 2
23294703 10.1016/j.bmcl.2012.12.009 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18294854 10.1016/j.bmc.2008.02.021 Carbonic anhydrase 9 1
18774300 10.1016/j.bmc.2008.08.043 Carbonic anhydrase 1 1
19231177 10.1016/j.bmcl.2009.01.105 Carbonic anhydrase 1
19231177 10.1016/j.bmcl.2009.01.105 Unchecked 1
19231177 10.1016/j.bmcl.2009.01.105 Carbonic anhydrase 2 1
18294854 10.1016/j.bmc.2008.02.021 Carbonic anhydrase 12 1
18294854 10.1016/j.bmc.2008.02.021 Carbonic anhydrase 1 1
17540561 10.1016/j.bmcl.2007.05.052 Carbonic anhydrase 14 1
17540561 10.1016/j.bmcl.2007.05.052 Carbonic anhydrase 7 1
17540561 10.1016/j.bmcl.2007.05.052 Carbonic anhydrase 2 1
17540561 10.1016/j.bmcl.2007.05.052 Carbonic anhydrase 1 1
10780918 10.1021/jm990599h Beta-2 adrenergic receptor 1
10780918 10.1021/jm990599h Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine