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Compound Detail

CHEMBL3800400

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COc1cc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1OCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800400
Phase Preclinical
Structure Type MOL
InChI Key PNROEQYQIZJINW-VWLOTQADSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
4.12
ALogP
6
HBA
4
HBD
103.8
PSA (Ų)
0.22
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 C29H32N2O5
MW 488.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness 0.08

Activity Summary

Ki 8 meas. best 9.32
EC50 2 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 9.32 9.32 0.5 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 8.24 8.24 5.8 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.21 7.935 6.2 2
Unchecked
CHEMBL612545
 Ki 5.85 5.85 1400.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.77 5.77 1700.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.5 5.37 3200.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.48 5.48 3300.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 0.48 nM 9.32 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
Beta-1 adrenergic receptor Ki = 5.8 nM 8.24 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
Beta-2 adrenergic receptor EC50 = 6.2 nM 8.21 Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected... 27132867
Beta-2 adrenergic receptor EC50 = 22.0 nM 7.66 Agonist activity at PK-tagged beta2 receptor (unknown origin) transfected in HEK... 27132867
Unchecked Ki = 1400.0 nM 5.85 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
D(3) dopamine receptor Ki = 1700.0 nM 5.77 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 3200.0 nM 5.5 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
D(4) dopamine receptor Ki = 3300.0 nM 5.48 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 5700.0 nM 5.24 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
D(1A) dopamine receptor Ki = 11000.0 nM 4.96 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