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Compound Detail

CHEMBL5505816

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O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)OCC3CCN(Cc4ccccc4)CC3)CCc3ccccc32)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5505816
Phase Preclinical
Structure Type MOL
InChI Key JUIQZJMQCJTPAL-VBIMAARKSA-N
5
Targets
9
Activities
2
Assay Types
12
PK Parameters
5
Publications
0
Known Names

Molecular Properties

778.0
MW (Da)
5.52
ALogP
10
HBA
6
HBD
156.0
PSA (Ų)
0.05
QED
3
Ro5 Violations
17
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H51N5O6S
MW 777.99
Aromatic Rings 5
Heavy Atoms 56
NP-Likeness -0.43

Activity Summary

IC50 5 meas. best 10.6
Ki 4 meas. best 10.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL5414
 IC50 10.6 10.4 0.0 2
Beta-2 adrenergic receptor
CHEMBL210
 Ki 10.5 10.35 0.0 2
Trachea
CHEMBL4296541
 IC50 10.3 10.3 0.1 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 IC50 9.1 9.05 0.8 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.7 8.55 2.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.917 hr Cavia porcellus
T1/2 1.433 hr Cavia porcellus
T1/2 1.617 hr Homo sapiens
T1/2 2.35 hr Homo sapiens
T1/2 2.35 hr Rattus norvegicus
T1/2 4.667 hr Rattus norvegicus
T1/2 2.5 hr Homo sapiens
T1/2 2.5 hr Homo sapiens
T1/2 0.5 hr Rattus norvegicus
T1/2 0.8667 hr Rattus norvegicus
T1/2 1.25 hr Cavia porcellus
T1/2 0.45 hr Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor IC50 = 0.02512 nM 10.6 Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig ... 38857426
Beta-2 adrenergic receptor Ki = 0.03162 nM 10.5 Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... 38857426
Trachea IC50 = 0.05012 nM 10.3 Inhibition of carbachol-induced smooth muscle contraction in male albino Dunkin-... 38857426
Beta-2 adrenergic receptor IC50 = 0.0631 nM 10.2 Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig ... 38857426
Beta-2 adrenergic receptor Ki = 0.0631 nM 10.2 Displacement of [125I]-Cyanopindolol from human beta2 adrenoceptor assessed as i... 38857426
Muscarinic acetylcholine receptor M3 IC50 = 0.7943 nM 9.1 Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trac... 38857426
Muscarinic acetylcholine receptor M3 IC50 = 1.0 nM 9.0 Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trac... 38857426
Muscarinic acetylcholine receptor M3 Ki = 1.995 nM 8.7 Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... 38857426
Muscarinic acetylcholine receptor M3 Ki = 3.981 nM 8.4 Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... 38857426

Literature References

PubMed DOI Target Context # Activities
38857426 10.1021/acs.jmedchem.4c00298 ADMET 20
38857426 10.1021/acs.jmedchem.4c00298 Muscarinic acetylcholine receptor M3 4
38857426 10.1021/acs.jmedchem.4c00298 Beta-2 adrenergic receptor 4
38857426 10.1021/acs.jmedchem.4c00298 Trachea 4
38857426 10.1021/acs.jmedchem.4c00298 Cavia porcellus 3

Data from ChEMBL 36 via Core Engine