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Compound Detail

CHEMBL3800636

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COc1cc(CCNCCc2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800636
Phase Preclinical
Structure Type MOL
InChI Key FNDYKBLJPFQMEN-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
4.49
ALogP
5
HBA
3
HBD
71.0
PSA (Ų)
0.30
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 C26H31NO4
MW 421.54
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.10

Activity Summary

Ki 9 meas. best 7.92
EC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.92 7.92 12.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.42 7.42 38.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.28 7.28 53.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.2 7.06 63.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.96 6.27 110.0 2
Unchecked
CHEMBL612545
 Ki 6.4 6.245 400.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.07 6.07 860.0 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 5.64 5.64 2300.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
D(4) dopamine receptor Ki = 38.0 nM 7.42 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
Beta-2 adrenergic receptor Ki = 53.0 nM 7.28 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 63.0 nM 7.2 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
D(2) dopamine receptor EC50 = 110.0 nM 6.96 Agonist activity at human D2S receptor expressed in HEK293 cells cotransfected w... 27132867
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
Unchecked Ki = 400.0 nM 6.4 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
Unchecked Ki = 810.0 nM 6.09 Displacement of [3H]RX821002 from alpha-2 receptor in porcine cortical membranes 27132867
D(1A) dopamine receptor Ki = 860.0 nM 6.07 Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells 27132867
Beta-1 adrenergic receptor Ki = 2300.0 nM 5.64 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
D(2) dopamine receptor EC50 = 2600.0 nM 5.58 Agonist activity at ARMS2-PK-tagged D2S receptor (unknown origin) transfected in... 27132867
Beta-2 adrenergic receptor EC50 = 47000.0 nM 4.33 Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected... 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 4
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