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Compound Detail

CHEMBL3798017

(R)-Carvedilol
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COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798017
Name (R)-Carvedilol
Phase Preclinical
Structure Type MOL
InChI Key OGHNVEJMJSYVRP-QGZVFWFLSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.74
ALogP
5
HBA
3
HBD
75.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O4
MW 406.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.12

Activity Summary

Ki 6 meas. best 9.06
IC50 4 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 9.06 9.06 0.9 2
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 8.47 8.47 3.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.58 7.58 26.0 1
Orexin receptor type 2
CHEMBL4792
 IC50 6.05 6.05 900.0 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 5.89 5.89 1300.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 5.85 5.85 1400.0 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 5.64 5.64 2300.0 1
Unchecked
CHEMBL612545
 IC50 4.56 4.56 27300.0 1
Dynamin-1
CHEMBL4958
 IC50 4.46 4.46 34900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 0.88 nM 9.06 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
Beta-2 adrenergic receptor Ki = 0.88 nM 9.06 Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in... 31042379
Beta-1 adrenergic receptor Ki = 3.4 nM 8.47 Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed i... 31042379
D(2) dopamine receptor Ki = 26.0 nM 7.58 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
Orexin receptor type 2 IC50 = 900.0 nM 6.05 Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell me... 27546834
Orexin/Hypocretin receptor type 1 Ki = 1300.0 nM 5.89 Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell me... 27546834
Orexin receptor type 2 Ki = 1400.0 nM 5.85 Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell me... 27546834
Orexin/Hypocretin receptor type 1 IC50 = 2300.0 nM 5.64 Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell me... 27546834
Unchecked IC50 = 27300.0 nM 4.56 Inhibition of clathrin-mediated endocytosis in serum-starved human U2OS cells as... 36577213
Dynamin-1 IC50 = 34900.0 nM 4.46 Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) ... 36577213

Literature References

PubMed DOI Target Context # Activities
27546834 10.1021/acs.jmedchem.6b00333 Orexin receptor type 2 7
27546834 10.1021/acs.jmedchem.6b00333 Orexin/Hypocretin receptor type 1 7
31042379 10.1021/acs.jmedchem.9b00349 Beta-1 adrenergic receptor 5
31042379 10.1021/acs.jmedchem.9b00349 Beta-2 adrenergic receptor 5
27546834 10.1021/acs.jmedchem.6b00333 CHO 2
27132867 10.1016/j.bmc.2016.04.028 Beta-2 adrenergic receptor 1
27132867 10.1016/j.bmc.2016.04.028 D(2) dopamine receptor 1
27132867 10.1016/j.bmc.2016.04.028 Unchecked 1
36577213 10.1016/j.ejmech.2022.115001 Dynamin-1 1
36577213 10.1016/j.ejmech.2022.115001 Unchecked 1

Data from ChEMBL 36 via Core Engine