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Compound Detail

CHEMBL3800468

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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 CHEMBL3800468
Phase Preclinical
Structure Type MOL
InChI Key PNROEQYQIZJINW-RUZDIDTESA-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 7.64
EC50 2 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.64 7.64 23.0 1
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 6.52 6.52 300.0 1
Beta-2 adrenergic receptor
CHEMBL210
 EC50 6.29 6.185 510.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.1 6.1 790.0 1
Unchecked
CHEMBL612545
 Ki 5.75 5.75 1800.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.64 5.59 2300.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.17 5.17 6800.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.04 5.04 9200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Ki = 23.0 nM 7.64 Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells 27132867
Beta-1 adrenergic receptor Ki = 300.0 nM 6.52 Displacement of [3H]CGP12177 from mouse beta1 receptor expressed in HEK293 cells 27132867
Beta-2 adrenergic receptor EC50 = 510.0 nM 6.29 Agonist activity at PK-tagged beta2 receptor (unknown origin) transfected in HEK... 27132867
D(3) dopamine receptor Ki = 790.0 nM 6.1 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 27132867
Beta-2 adrenergic receptor EC50 = 840.0 nM 6.08 Agonist activity at human beta2 receptor expressed in HEK293 cells cotransfected... 27132867
Unchecked Ki = 1800.0 nM 5.75 Displacement of [3H]prazosine from alpha-1 receptor in porcine cortical membrane... 27132867
D(2) dopamine receptor Ki = 2300.0 nM 5.64 Displacement of [3H]spiperone from human D2S receptor expressed in CHO cells 27132867
D(2) dopamine receptor Ki = 2900.0 nM 5.54 Displacement of [3H]spiperone from human D2L receptor expressed in CHO cells 27132867
D(1A) dopamine receptor Ki = 6800.0 nM 5.17 Displacement of [3H]SCH23390 from human D1 receptor expressed in HEK293 cells 27132867
D(4) dopamine receptor Ki = 9200.0 nM 5.04 Displacement of [3H]spiperone from human D4.4 receptor expressed in CHO 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