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Compound Detail

CHEMBL4854886

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CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854886
Phase Preclinical
Structure Type MOL
InChI Key FTHDLNPSKQHHNE-OUOHYALTSA-N
Parent Compound CHEMBL5028038
Active Moiety CHEMBL5028038
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

888.1
MW (Da)
0.64
ALogP
12
HBA
9
HBD
263.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H74F15N13O16
MW 1458.24
Aromatic Rings 2
Heavy Atoms 64
NP-Likeness -0.31

Activity Summary

Ki 7 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.6 9.41 0.3 3
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.87 7.87 13.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.53 7.53 29.5 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.22 6.22 602.6 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.88 5.88 1318.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 0.2512 nM 9.6 Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M2 Ki = 0.2692 nM 9.57 Antagonist activity at human muscarinic acetylcholine receptor M2 expressed in h... 33571911
Muscarinic acetylcholine receptor M2 Ki = 0.871 nM 9.06 Antagonist activity at human muscarinic acetylcholine receptor M2 expressed in h... 33571911
Muscarinic acetylcholine receptor M4 Ki = 13.49 nM 7.87 Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M1 Ki = 29.51 nM 7.53 Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M5 Ki = 602.56 nM 6.22 Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO cell... 33571911
Muscarinic acetylcholine receptor M3 Ki = 1318.26 nM 5.88 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 receptor M2 3
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 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