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Compound Detail

CHEMBL215180

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O=C(NCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215180
Phase Preclinical
Structure Type MOL
InChI Key CNPFYHSXAKKLOF-SLGZMBILSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

662.8
MW (Da)
3.90
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H41F3N4O4
MW 662.75
Aromatic Rings 3
Heavy Atoms 48
NP-Likeness -0.56

Activity Summary

Ki 11 meas. best 9.52
Kd 2 meas. best 9.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL320
 Kd 9.65 9.65 0.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.52 9.5133 0.3 3
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.38 7.38 42.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.77 6.77 170.0 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Kd 6.69 6.69 204.2 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.31 6.31 490.0 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.46 5.46 3500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Kd = 0.2239 nM 9.65 Antagonist activity at M3 receptor assessed as inhibition of carbachol-induced c... 16970392
Muscarinic acetylcholine receptor M3 Ki = 0.3 nM 9.52 Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells 16970392
Muscarinic acetylcholine receptor M3 Ki = 0.3 nM 9.52 Binding affinity to human M3 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M3 Ki = 0.3162 nM 9.5 Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells 16970392
Muscarinic acetylcholine receptor M4 Ki = 42.0 nM 7.38 Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells 16970392
Muscarinic acetylcholine receptor M4 Ki = 42.0 nM 7.38 Binding affinity to human M4 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M1 Ki = 170.0 nM 6.77 Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells 16970392
Muscarinic acetylcholine receptor M1 Ki = 170.0 nM 6.77 Binding affinity to human M1 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M2 Kd = 204.17 nM 6.69 Antagonist activity at M2 receptor assessed as inhibition of carbachol-induced b... 16970392
Muscarinic acetylcholine receptor M2 Ki = 490.0 nM 6.31 Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells 16970392
Muscarinic acetylcholine receptor M2 Ki = 490.0 nM 6.31 Binding affinity to human M2 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M5 Ki = 3500.0 nM 5.46 Inhibition of [3H]NMS binding to human cloned M5 receptor expressed in CHO cells 16970392
Muscarinic acetylcholine receptor M5 Ki = 3500.0 nM 5.46 Binding affinity to human M5 muscarinic receptor 23379472

Literature References

PubMed DOI Target Context # Activities
16970392 10.1021/jm051205r Muscarinic acetylcholine receptor M3 4
16970392 10.1021/jm051205r Muscarinic acetylcholine receptor M2 2
16970392 10.1021/jm051205r Unchecked 2
16970392 10.1021/jm051205r Muscarinic receptor M2 and M3 1
16970392 10.1021/jm051205r Muscarinic acetylcholine receptor M1 1
16970392 10.1021/jm051205r Muscarinic acetylcholine receptor M4 1
16970392 10.1021/jm051205r Muscarinic acetylcholine receptor M5 1
16970392 10.1021/jm051205r Muscarinic acetylcholine receptor M1 and M3 1
16970392 10.1021/jm051205r Muscarinic acetylcholine receptors; M2 & M3 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M5 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M4 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M3 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M2 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine