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Compound Detail

CHEMBL3799427

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COc1cc(CCNC[C@@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799427
Phase Preclinical
Structure Type MOL
InChI Key PGSGTPNUOJTSEM-XMMPIXPASA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
3.98
ALogP
6
HBA
4
HBD
91.2
PSA (Ų)
0.25
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31NO5
MW 437.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.07

Activity Summary

Ki 9 meas. best 7.33
EC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.33 7.33 47.0 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 6.28 6.28 530.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.19 5.885 650.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.18 6.18 660.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.0 6.0 1000.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.77 5.745 1700.0 2
Unchecked
CHEMBL612545
 Ki 5.77 5.685 1700.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 47.0 nM 7.33 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
Beta-1 adrenergic receptor Ki = 530.0 nM 6.28 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
Beta-2 adrenergic receptor EC50 = 650.0 nM 6.19 Agonist activity at PK-tagged beta2 receptor (unknown origin) transfected in HEK... 27132867
D(3) dopamine receptor Ki = 660.0 nM 6.18 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
D(4) dopamine receptor Ki = 1000.0 nM 6.0 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 1700.0 nM 5.77 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
Unchecked Ki = 1700.0 nM 5.77 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
D(2) dopamine receptor Ki = 1900.0 nM 5.72 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
Unchecked Ki = 2500.0 nM 5.6 Displacement of [3H]RX821002 from alpha-2 receptor in porcine cortical membranes 27132867
Beta-2 adrenergic receptor EC50 = 2600.0 nM 5.58 Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected... 27132867
D(1A) dopamine receptor Ki = 2900.0 nM 5.54 Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells 27132867

Literature References

PubMed DOI Target Context # Activities
27132867 10.1016/j.bmc.2016.04.028 D(2) dopamine receptor 6
27132867 10.1016/j.bmc.2016.04.028 Beta-2 adrenergic receptor 5
27132867 10.1016/j.bmc.2016.04.028 Unchecked 2
27132867 10.1016/j.bmc.2016.04.028 Beta-1 adrenergic receptor 1
27132867 10.1016/j.bmc.2016.04.028 D(1A) dopamine receptor 1
27132867 10.1016/j.bmc.2016.04.028 D(3) dopamine receptor 1
27132867 10.1016/j.bmc.2016.04.028 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine