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Compound Detail

CHEMBL477465

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COc1ccccc1OCCNCC(O)COc1cccc2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477465
Phase Preclinical
Structure Type MOL
InChI Key NYTATKPYSHURLX-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.58
ALogP
5
HBA
3
HBD
75.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N2O4
MW 356.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.39

Activity Summary

Ki 6 meas. best 8.85
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 8.85 8.85 1.4 2
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 Ki 8.52 8.52 3.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.05 7.05 89.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 1.4 nM 8.85 Displacement of [3H]clonidine from alpha2 adrenergic receptor in rat cerebral co... 18599160
Adrenergic receptor alpha-2 Ki = 1.4 nM 8.85 Displacement of [3H]Clonidine from alpha2 adrenergic receptor in Wistar rat cere... 19647907
Beta-1 adrenergic receptor Ki = 3.0 nM 8.52 Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in rat cerebral cor... 18599160
Unchecked Ki = 3.0 nM 8.52 Displacement of [3H]CGP12177 from beta-1 adrenergic receptor in Wistar rat cereb... 19647907
Adrenergic receptor alpha-1 Ki = 89.8 nM 7.05 Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat cerebral cor... 18599160
Adrenergic receptor alpha-1 Ki = 89.8 nM 7.05 Displacement of [3H]Prazosin from alpha1 adrenergic receptor in Wistar rat cereb... 19647907

Literature References

PubMed DOI Target Context # Activities
18599160 10.1016/j.ejmech.2008.05.019 Rattus norvegicus 22
19647907 10.1016/j.ejmech.2009.07.012 Rattus norvegicus 13
18599160 10.1016/j.ejmech.2008.05.019 Adrenergic receptor alpha-1 1
18599160 10.1016/j.ejmech.2008.05.019 NON-PROTEIN TARGET 1
18599160 10.1016/j.ejmech.2008.05.019 Unchecked 1
18599160 10.1016/j.ejmech.2008.05.019 Adrenergic receptor alpha-2 1
18599160 10.1016/j.ejmech.2008.05.019 Beta-1 adrenergic receptor 1
18599160 10.1016/j.ejmech.2008.05.019 ADMET 1
19647907 10.1016/j.ejmech.2009.07.012 Adrenergic receptor alpha-1 1
19647907 10.1016/j.ejmech.2009.07.012 Adrenergic receptor alpha-2 1
19647907 10.1016/j.ejmech.2009.07.012 Unchecked 1
24124794 10.1021/jm401090a Unchecked 1

Data from ChEMBL 36 via Core Engine