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Compound Detail

CHEMBL1910849

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CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910849
Phase Preclinical
Structure Type MOL
InChI Key JCZWHTSVKJZFOP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.56
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.46
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 C30H36N2O2
MW 456.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.33

Activity Summary

Ki 3 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.57 8.99 0.3 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.59 8.59 2.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Homo sapiens
T1/2 17.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.27 nM 9.57 Antagonist activity at human recombinant M3 receptor expressed in CHO-K1 cells a... 21870878
Muscarinic acetylcholine receptor M2 Ki = 2.6 nM 8.59 Displacement of [3H]-NMS from human recombinant M2 receptor expressed in CHO cel... 21870878
Muscarinic acetylcholine receptor M3 Ki = 3.9 nM 8.41 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 Muscarinic acetylcholine receptor M2 1
21870878 10.1021/jm200884j Liver microsomes 1

Data from ChEMBL 36 via Core Engine