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Compound Detail

CHEMBL4066481

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[3H]CC([3H])C(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066481
Phase Preclinical
Structure Type MOL
InChI Key SADFFAQSWHTWLL-RVQWGROCSA-N
Parent Compound CHEMBL4059733
Active Moiety CHEMBL4059733
1
Targets
9
Activities
3
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

627.8
MW (Da)
4.27
ALogP
7
HBA
3
HBD
128.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H45N7O4
MW 631.81
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.77

Activity Summary

IC50 5 meas. best 6.74
Kd 3 meas. best 9.15
Ki 1 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 9.15 9.09 0.7 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.12 9.12 0.8 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.74 6.208 182.0 5

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.183 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Kd = 0.7 nM 9.15 Ratio of binding affinity to human muscarinic acetylcholine receptor M2 expresse... 28388054
Muscarinic acetylcholine receptor M2 Ki = 0.76 nM 9.12 Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expresse... 28388054
Muscarinic acetylcholine receptor M2 Kd = 0.87 nM 9.06 Binding affinity to human muscarinic acetylcholine receptor M2 expressed in live... 28388054
Muscarinic acetylcholine receptor M2 Kd = 0.87 nM 9.06 Binding affinity to human muscarinic acetylcholine receptor M2 expressed in live... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 181.97 nM 6.74 Competitive binding affinity to human muscarinic acetylcholine receptor M2 expre... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 281.84 nM 6.55 Competitive binding affinity to human muscarinic acetylcholine receptor M2 expre... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 630.96 nM 6.2 Competitive binding affinity to human muscarinic acetylcholine receptor M2 expre... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 1348.96 nM 5.87 Competitive binding affinity to human muscarinic acetylcholine receptor M2 expre... 28388054
Muscarinic acetylcholine receptor M2 IC50 = 2089.3 nM 5.68 Competitive binding affinity to human muscarinic acetylcholine receptor M2 expre... 28388054

Literature References

PubMed DOI Target Context # Activities
28388054 10.1021/acs.jmedchem.6b01892 Muscarinic acetylcholine receptor M2 14
28388054 10.1021/acs.jmedchem.6b01892 No relevant target 1

Data from ChEMBL 36 via Core Engine