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Compound Detail

CHEMBL1910857

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CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(OCc2cccc(O)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910857
Phase Preclinical
Structure Type MOL
InChI Key LOLYQCAGADWETQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.62
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N2O3
MW 458.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.13

Activity Summary

Ki 1 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.74 9.74 0.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 364.0 mL.min-1.g-1 Homo sapiens
CL 34.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 13.0 mL.min-1.g-1 Homo sapiens
T1/2 20.67 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.18 nM 9.74 Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells a... 21870878

Literature References

PubMed DOI Target Context # Activities
21870878 10.1021/jm200884j Muscarinic acetylcholine receptor M3 2
21870878 10.1021/jm200884j Liver microsomes 2
21870878 10.1021/jm200884j Hepatocyte 1

Data from ChEMBL 36 via Core Engine