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Compound Detail

CHEMBL3290999

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COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290999
Phase Preclinical
Structure Type MOL
InChI Key LGFPFBZHAODPHC-LJAQVGFWSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
5.52
ALogP
6
HBA
5
HBD
106.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31N3O4
MW 521.62
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -0.16

Activity Summary

EC50 9 meas. best 9.9
Ki 1 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 EC50 9.9 9.65 0.1 4
Beta-2 adrenergic receptor
CHEMBL5414
 EC50 8.7 8.7 2.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 8.2 8.2 6.3 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 8.1 8.1 7.9 2
Beta-3 adrenergic receptor
CHEMBL246
 EC50 7.9 7.9 12.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor EC50 = 0.1259 nM 9.9 Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulati... 24813741
Beta-2 adrenergic receptor EC50 = 0.1259 nM 9.9 Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP a... 24835980
Beta-2 adrenergic receptor EC50 = 0.3981 nM 9.4 Agonist activity at human beta2 receptor in BEAS-2B cells assessed as cAMP accum... 24813741
Beta-2 adrenergic receptor EC50 = 0.3981 nM 9.4 Agonist activity at human beta2 adrenergic receptor in human BEAS-2B cells by cA... 24835980
Beta-2 adrenergic receptor EC50 = 1.995 nM 8.7 Agonist activity at beta2 receptor in guinea pig trachea assessed as slow onset ... 24813741
Beta-2 adrenergic receptor Ki = 6.31 nM 8.2 Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expre... 24835980
Beta-1 adrenergic receptor EC50 = 7.943 nM 8.1 Agonist activity at human recombinant beta1 receptor assessed as cAMP accumulati... 24813741
Beta-1 adrenergic receptor EC50 = 7.943 nM 8.1 Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP a... 24835980
Beta-3 adrenergic receptor EC50 = 12.59 nM 7.9 Agonist activity at human recombinant beta3 receptor assessed as cAMP accumulati... 24813741
Beta-3 adrenergic receptor EC50 = 12.59 nM 7.9 Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP a... 24835980

Literature References

PubMed DOI Target Context # Activities
24813741 10.1016/j.bmcl.2014.04.069 Beta-2 adrenergic receptor 4
24835980 10.1016/j.bmcl.2014.04.095 Beta-2 adrenergic receptor 4
24813741 10.1016/j.bmcl.2014.04.069 Unchecked 2
24813741 10.1016/j.bmcl.2014.04.069 Cavia porcellus 2
24813741 10.1016/j.bmcl.2014.04.069 Beta-1 adrenergic receptor 1
24813741 10.1016/j.bmcl.2014.04.069 Beta-3 adrenergic receptor 1
24835980 10.1016/j.bmcl.2014.04.095 Unchecked 1
24835980 10.1016/j.bmcl.2014.04.095 Beta-1 adrenergic receptor 1
24835980 10.1016/j.bmcl.2014.04.095 Beta-3 adrenergic receptor 1
24835980 10.1016/j.bmcl.2014.04.095 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine