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Compound Detail

CHEMBL5172865

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Cn1nc(C(=O)OCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1COc1cccc([C@@H](NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172865
Phase Preclinical
Structure Type MOL
InChI Key YWSIONULMMKTSJ-UZGNFBRWSA-N
5
Targets
12
Activities
2
Assay Types
18
PK Parameters
19
Publications
0
Known Names

Molecular Properties

764.9
MW (Da)
4.72
ALogP
12
HBA
5
HBD
180.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H48N6O8
MW 764.88
Aromatic Rings 5
Heavy Atoms 56
NP-Likeness -0.31

Activity Summary

IC50 8 meas. best 10.1
Ki 4 meas. best 10.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 10.2 10.2 0.1 2
Beta-2 adrenergic receptor
CHEMBL5414
 IC50 10.1 10.1 0.1 2
Muscarinic acetylcholine receptor M3
CHEMBL5498
 IC50 9.7 9.7 0.2 2
Trachea
CHEMBL4296541
 IC50 9.5 9.5 0.3 2
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL1940
 IC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 725199.0 hr.ng/g Cavia porcellus
AUC 460.0 ng.hr.mL-1 Cavia porcellus
AUC 661.0 ng.hr.mL-1 Cavia porcellus
AUClast 460361.0 hr.ng/g Cavia porcellus
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 37.0 mL.min-1.g-1 Rattus norvegicus
Cmax 28400.0 ng/g Cavia porcellus
Cmax 126.0 ng/g Cavia porcellus
T1/2 0.5 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Cavia porcellus
T1/2 0.3333 hr Homo sapiens
T1/2 0.08333 hr Rattus norvegicus
T1/2 0.5667 hr Cavia porcellus
T1/2 49.2 hr Cavia porcellus
T1/2 15.4 hr Cavia porcellus
Tmax 0.083 hr Cavia porcellus
Tmax 0.083 hr Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.0631 nM 10.2 Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor express... 35901125
Muscarinic acetylcholine receptor M3 Ki = 0.0631 nM 10.2 Displacement of Scopolamine methyl chloride,[N-methyl-3H] from human muscarinic ... 38857426
Beta-2 adrenergic receptor IC50 = 0.07943 nM 10.1 In vivo agonist beta2 adrenoceptor activity in Dunkin-Hartley guinea pig trachea... 35901125
Beta-2 adrenergic receptor IC50 = 0.07943 nM 10.1 Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig ... 38857426
Muscarinic acetylcholine receptor M3 IC50 = 0.1995 nM 9.7 In vivo antagonist activity at muscarinic M3 receptor activity in Dunkin-Hartley... 35901125
Muscarinic acetylcholine receptor M3 IC50 = 0.1995 nM 9.7 Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trac... 38857426
Trachea IC50 = 0.3162 nM 9.5 In vivo bifunctional antagonist activity at muscarinic M3 receptor /agonist acti... 35901125
Trachea IC50 = 0.3162 nM 9.5 Inhibition of carbachol-induced smooth muscle contraction in male albino Dunkin-... 38857426
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 50000.0 nM 4.3 Inhibition of human CaV1.2 channel 35901125

Literature References

PubMed DOI Target Context # Activities
35901125 10.1021/acs.jmedchem.2c00609 ADMET 29
35901125 10.1021/acs.jmedchem.2c00609 Trachea 14
35901125 10.1021/acs.jmedchem.2c00609 Unchecked 8
38857426 10.1021/acs.jmedchem.4c00298 Cavia porcellus 6
35901125 10.1021/acs.jmedchem.2c00609 Muscarinic acetylcholine receptor M3 2
38857426 10.1021/acs.jmedchem.4c00298 ADMET 2
38857426 10.1021/acs.jmedchem.4c00298 Trachea 2
38857426 10.1021/acs.jmedchem.4c00298 Beta-2 adrenergic receptor 2
38857426 10.1021/acs.jmedchem.4c00298 Muscarinic acetylcholine receptor M3 2
35901125 10.1021/acs.jmedchem.2c00609 Beta-2 adrenergic receptor 2
35901125 10.1021/acs.jmedchem.2c00609 5-hydroxytryptamine receptor 1B 1
35901125 10.1021/acs.jmedchem.2c00609 5-hydroxytryptamine receptor 2A 1
35901125 10.1021/acs.jmedchem.2c00609 5-hydroxytryptamine receptor 2C 1
35901125 10.1021/acs.jmedchem.2c00609 Sodium-dependent serotonin transporter 1
35901125 10.1021/acs.jmedchem.2c00609 Voltage-gated L-type calcium channel 1
35901125 10.1021/acs.jmedchem.2c00609 D(2) dopamine receptor 1
35901125 10.1021/acs.jmedchem.2c00609 Voltage-dependent L-type calcium channel subunit alpha-1C 1
35901125 10.1021/acs.jmedchem.2c00609 Sodium channel protein type 5 subunit alpha 1
35901125 10.1021/acs.jmedchem.2c00609 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine