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Compound Detail

CHEMBL1910854

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CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2cccc(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910854
Phase Preclinical
Structure Type MOL
InChI Key RTYJOLZVELFOPY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
5.27
ALogP
4
HBA
2
HBD
75.8
PSA (Ų)
0.45
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 C30H36N2O3
MW 472.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.14

Activity Summary

Ki 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.64 8.64 2.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 187.0 mL.min-1.g-1 Homo sapiens
CL 15.0 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 = 2.3 nM 8.64 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