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Compound Detail

CHEMBL4597498

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CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4597498
Phase Preclinical
Structure Type MOL
InChI Key ABRYVCKEQWCHSC-UEQQSRGXSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

916.2
MW (Da)
1.42
ALogP
11
HBA
9
HBD
263.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H73N13O6
MW 916.19
Aromatic Rings 2
Heavy Atoms 66
NP-Likeness -0.33

Activity Summary

Ki 5 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 10.0 10.0 0.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.7 8.7 2.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.6 8.6 2.5 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.0 7.0 100.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.4 6.4 398.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.1 nM 10.0 Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M4 Ki = 1.995 nM 8.7 Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M1 Ki = 2.512 nM 8.6 Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M3 Ki = 100.0 nM 7.0 Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M5 Ki = 398.11 nM 6.4 Displacement of [3H]-NMS from human muscarinic M5 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