Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3798748

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(CCNC[C@H](O)c2ccc(O)c3c2OCC(=O)N3)ccc1OCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798748
Phase Preclinical
Structure Type MOL
InChI Key VAGMAHDJGBPZIB-QHCPKHFHSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
3.61
ALogP
7
HBA
4
HBD
109.3
PSA (Ų)
0.23
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 C28H32N2O6
MW 492.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.10

Activity Summary

Ki 9 meas. best 9.6
EC50 4 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 9.6 9.6 0.2 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 8.29 8.29 5.1 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.15 8.02 7.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.19 7.04 65.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 7.01 5.95 98.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.16 6.16 690.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 Ki 5.72 5.525 1900.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 0.25 nM 9.6 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
Beta-1 adrenergic receptor Ki = 5.1 nM 8.29 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
Beta-2 adrenergic receptor EC50 = 7.0 nM 8.15 Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected... 27132867
Beta-2 adrenergic receptor EC50 = 13.0 nM 7.89 Agonist activity at PK-tagged beta2 receptor (unknown origin) transfected in HEK... 27132867
D(2) dopamine receptor Ki = 65.0 nM 7.19 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
D(2) dopamine receptor EC50 = 98.0 nM 7.01 Agonist activity at human D2S receptor expressed in HEK293 cells cotransfected w... 27132867
D(2) dopamine receptor Ki = 130.0 nM 6.89 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
D(3) dopamine receptor Ki = 690.0 nM 6.16 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
D(4) dopamine receptor Ki = 1400.0 nM 5.85 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
Unchecked Ki = 1900.0 nM 5.72 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
D(1A) dopamine receptor Ki = 4500.0 nM 5.35 Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells 27132867
Unchecked Ki = 4700.0 nM 5.33 Displacement of [3H]RX821002 from alpha-2 receptor in porcine cortical membranes 27132867
D(2) dopamine receptor EC50 = 13000.0 nM 4.89 Agonist activity at ARMS2-PK-tagged D2S receptor (unknown origin) transfected in... 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