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Compound Detail

CHEMBL3629354

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CN1CCC(Cn2cnc(C(O)(c3ccccc3)c3ccccc3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3629354
Phase Preclinical
Structure Type MOL
InChI Key OLVBRIDMPHNYHK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
2.90
ALogP
5
HBA
1
HBD
54.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O
MW 362.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

Ki 1 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.47 9.47 0.3 1

Pharmacokinetic Data

Parameter Value Units Species
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 = 0.34 nM 9.47 Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 recepto... 26471092

Literature References

PubMed DOI Target Context # Activities
26471092 10.1016/j.bmcl.2015.10.008 Muscarinic acetylcholine receptor M3 2
26471092 10.1016/j.bmcl.2015.10.008 Liver microsome 2

Data from ChEMBL 36 via Core Engine