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Compound Detail

CHEMBL1910862

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CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)cc(Cl)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1910862
Phase Preclinical
Structure Type MOL
InChI Key GJPGEALJAYCYSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

479.0
MW (Da)
5.14
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 C28H31ClN2O3
MW 479.02
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.09

Activity Summary

Ki 1 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.66 9.66 0.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 361.0 mL.min-1.g-1 Homo sapiens
CL 116.0 uL.min-1.(10^6cells)-1 Homo sapiens
CL 223.0 mL.min-1.g-1 Homo sapiens
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.22 nM 9.66 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