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Compound Detail

CHEMBL1773267

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CC(C)N(CC[C@H](c1ccccc1)c1cc(CCCCOc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)ccc1O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1773267
Phase Preclinical
Structure Type MOL
InChI Key TZASHOBYSUICIA-WGYIJZORSA-N
5
Targets
7
Activities
2
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

705.9
MW (Da)
7.85
ALogP
7
HBA
5
HBD
118.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H55N3O5
MW 705.94
Aromatic Rings 5
Heavy Atoms 52
NP-Likeness -0.05

Activity Summary

EC50 5 meas. best 8.62
Ki 2 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.52 9.515 0.3 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 8.62 8.62 2.4 2
Beta-2 adrenergic receptor
CHEMBL5414
 EC50 8.4 8.4 4.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 EC50 8.4 8.4 4.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.39 8.39 4.1 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2670.0 ng.hr.mL-1 Rattus norvegicus
CL 74.0 mL.min-1.g-1 Homo sapiens
CL 12.6 mL.min-1.kg-1 Rattus norvegicus
CL 74.0 mL.min-1.g-1 Homo sapiens
F 5.0 % Homo sapiens
T1/2 20.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.305 nM 9.52 Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expre... 21075627
Muscarinic acetylcholine receptor M3 Ki = 0.31 nM 9.51 Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 recepto... 26471092
Beta-2 adrenergic receptor EC50 = 2.4 nM 8.62 Agonist activity at human beta2 adrenergic receptor expressed in CHO cells asses... 21075627
Beta-2 adrenergic receptor EC50 = 2.4 nM 8.62 Agonist activity at human beta2 adrenoceptor expressed in CHO cells assessed as ... 26471092
Muscarinic acetylcholine receptor M3 EC50 = 4.0 nM 8.4 Agonist activity at muscarinic M3 receptor in guinea pig trachea assessed as bro... 21075627
Beta-2 adrenergic receptor EC50 = 4.0 nM 8.4 Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as ... 21075627
NON-PROTEIN TARGET EC50 = 4.1 nM 8.39 Bronchodilatory activity against electrically-stimulated contraction in guinea p... 21075627

Literature References

PubMed DOI Target Context # Activities
21075627 10.1016/j.bmcl.2010.10.132 Muscarinic acetylcholine receptor M3 4
21075627 10.1016/j.bmcl.2010.10.132 Beta-2 adrenergic receptor 3
21075627 10.1016/j.bmcl.2010.10.132 NON-PROTEIN TARGET 2
21075627 10.1016/j.bmcl.2010.10.132 Canis familiaris 2
21075627 10.1016/j.bmcl.2010.10.132 Rattus norvegicus 2
26471092 10.1016/j.bmcl.2015.10.008 Beta-2 adrenergic receptor 2
26471092 10.1016/j.bmcl.2015.10.008 Muscarinic acetylcholine receptor M3 2
26471092 10.1016/j.bmcl.2015.10.008 Liver microsome 2
21075627 10.1016/j.bmcl.2010.10.132 Homo sapiens 1
21075627 10.1016/j.bmcl.2010.10.132 Liver microsomes 1

Data from ChEMBL 36 via Core Engine