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Compound Detail

CHEMBL4596065

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CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4596065
Phase Preclinical
Structure Type MOL
InChI Key GLRXSDVYMJTKAU-CONSDPRKSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

732.9
MW (Da)
2.30
ALogP
8
HBA
8
HBD
227.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H56N10O5
MW 732.93
Aromatic Rings 2
Heavy Atoms 53
NP-Likeness -0.14

Activity Summary

Ki 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.0 9.0 1.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.4 7.4 39.8 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.2 7.2 63.1 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.5 6.5 316.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 1.0 nM 9.0 Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M1 Ki = 39.81 nM 7.4 Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M4 Ki = 63.1 nM 7.2 Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M5 Ki = 316.23 nM 6.5 Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M3 Ki = 6309.57 nM 5.2 Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell... 33571911

Literature References

PubMed DOI Target Context # Activities
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptors; M2 & M3 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptors; M1 & M2 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M1 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M2 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M3 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M4 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M5 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M2 and M4 1
33571911 10.1016/j.ejmech.2021.113159 Muscarinic acetylcholine receptor M2 and M5 1

Data from ChEMBL 36 via Core Engine