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Compound Detail

CHEMBL1910846

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CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910846
Phase Preclinical
Structure Type MOL
InChI Key NYFXIMCEKNFZKB-SANMLTNESA-N
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

442.6
MW (Da)
5.17
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N2O2
MW 442.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.34

Activity Summary

Ki 3 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.6 9.17 0.2 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.8 8.8 1.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 440.0 mL.min-1.g-1 Homo sapiens
CL 23.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL - - Homo sapiens
T1/2 24.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.25 nM 9.6 Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells a... 21870878
Muscarinic acetylcholine receptor M2 Ki = 1.6 nM 8.8 Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cel... 21870878
Muscarinic acetylcholine receptor M3 Ki = 1.8 nM 8.74 Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cel... 21870878

Literature References

PubMed DOI Target Context # Activities
21870878 10.1021/jm200884j Muscarinic acetylcholine receptor M3 3
21870878 10.1021/jm200884j Liver microsomes 2
21870878 10.1021/jm200884j Caco-2 2
21870878 10.1021/jm200884j Muscarinic acetylcholine receptor M2 1
21870878 10.1021/jm200884j Hepatocyte 1

Data from ChEMBL 36 via Core Engine