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Compound Detail

CHEMBL3799455

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COc1cc(CCNCCc2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3799455
Phase Preclinical
Structure Type MOL
InChI Key ROTBWFGDDNEYCJ-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.63
ALogP
5
HBA
3
HBD
83.6
PSA (Ų)
0.26
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 C29H32N2O4
MW 472.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness 0.07

Activity Summary

Ki 9 meas. best 8.2
EC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.2 8.2 6.3 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.77 7.195 17.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.75 7.75 18.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.19 6.995 64.0 2
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 6.82 6.82 150.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 Ki 6.04 5.465 920.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 6.3 nM 8.2 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
D(2) dopamine receptor EC50 = 17.0 nM 7.77 Agonist activity at human D2S receptor expressed in HEK293 cells cotransfected w... 27132867
D(3) dopamine receptor Ki = 18.0 nM 7.75 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 64.0 nM 7.19 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
Beta-1 adrenergic receptor Ki = 150.0 nM 6.82 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
D(2) dopamine receptor Ki = 160.0 nM 6.8 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
D(2) dopamine receptor EC50 = 240.0 nM 6.62 Agonist activity at ARMS2-PK-tagged D2S receptor (unknown origin) transfected in... 27132867
D(4) dopamine receptor Ki = 900.0 nM 6.05 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
Unchecked Ki = 920.0 nM 6.04 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
D(1A) dopamine receptor Ki = 2800.0 nM 5.55 Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells 27132867
Unchecked Ki = 13000.0 nM 4.89 Displacement of [3H]RX821002 from alpha-2 receptor in porcine cortical membranes 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 3
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