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Compound Detail

CHEMBL43383

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CCN(CC)CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43383
Phase Preclinical
Structure Type MOL
InChI Key BCUGCHZRMKTPMU-UHFFFAOYSA-N
14
Targets
31
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
4.54
ALogP
5
HBA
1
HBD
68.8
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N5O2
MW 463.63
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

Ki 26 meas. best 8.49
Kd 4 meas. best 8.5
IC50 1 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.5 8.265 3.2 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.49 8.395 3.2 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.37 8.17 4.3 3
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.19 8.0533 6.5 3
Muscarinic acetylcholine receptor M4
CHEMBL317
 Ki 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 Ki 7.82 7.82 15.1 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.6 7.29 25.1 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 7.54 7.1433 28.8 3
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.2 7.0067 63.1 3
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 7.0 6.8 100.0 2
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 6.8 6.7 158.5 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.13 6.13 740.3 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.08 6.0033 831.8 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.03 6.03 931.3 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.88 5.88 1308.9 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.73 5.73 1845.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Kd = 3.162 nM 8.5 Antagonistic activity measured in isolated guinea pig left atrium (M2 receptor) 8246244
Muscarinic acetylcholine receptor M2 Ki = 3.236 nM 8.49 Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]... 7932564
Muscarinic acetylcholine receptor M2 Ki = 4.266 nM 8.37 Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in stable C... 31074983
Muscarinic acetylcholine receptor M2 Ki = 5.012 nM 8.3 Affinity constant measured against M2 muscarinic receptor in rat heart 8246244
Muscarinic acetylcholine receptor M2 Ki = 5.012 nM 8.3 Binding affinity to muscarinic M2 receptor (unknown origin) expressed in CHO cel... 31074983
Muscarinic acetylcholine receptor M4 Ki = 6.457 nM 8.19 Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in stable C... 31074983
Muscarinic acetylcholine receptor M4 Ki = 7.943 nM 8.1 Binding affinity to muscarinic M4 receptor (unknown origin) expressed in CHO cel... 31074983
Muscarinic acetylcholine receptor M2 Kd = 9.333 nM 8.03 Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium d... 7932564
Muscarinic acetylcholine receptor M4 Ki = 10.0 nM 8.0 Affinity constant measured against M4 muscarinic receptor rat NG108-15 cells 8246244
Muscarinic acetylcholine receptor M4 Ki = 13.59 nM 7.87 PDSP Secondary Binding target: CHRM4 - Compounds are tested at 10 uM concentrati... -
Muscarinic acetylcholine receptor M2 Ki = 14.46 nM 7.84 PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentrati... -
Unchecked Ki = 15.14 nM 7.82 Tested for affinity constant against M4 muscarinic receptor in NG 108-15 cell ho... 7932564
Muscarinic acetylcholine receptor M1 Ki = 25.12 nM 7.6 Affinity constant measured against M1 muscarinic receptor in rat cortex 8246244
Muscarinic acetylcholine receptor M1 Ki = 28.84 nM 7.54 Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in stable C... 31074983
Muscarinic acetylcholine receptor M1 Ki = 50.12 nM 7.3 Binding affinity to muscarinic M1 receptor (unknown origin) expressed in CHO cel... 31074983
Muscarinic acetylcholine receptor M3 Ki = 63.1 nM 7.2 Displacement of [3H]-NMS from human muscarinic M3 receptor expressed in stable C... 31074983
Muscarinic acetylcholine receptor M3 Kd = 100.0 nM 7.0 Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum de... 7932564
Muscarinic acetylcholine receptor M3 Ki = 100.0 nM 7.0 Binding affinity to muscarinic M3 receptor (unknown origin) expressed in CHO cel... 31074983
Muscarinic acetylcholine receptor M1 Ki = 104.71 nM 6.98 Tested for affinity constant against M1 muscarinic receptor in rat cortex using ... 7932564
Muscarinic acetylcholine receptor M3 Ki = 152.23 nM 6.82 PDSP Secondary Binding target: CHRM3 - Compounds are tested at 10 uM concentrati... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4689842 Fibroblast 5
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M3 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M2 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M1 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M2 and M5 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M2 and M4 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptors; M2 & M3 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptors; M1 & M2 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M3 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
8246244 10.1021/jm00075a032 Muscarinic acetylcholine receptor M2 2
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M2 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M4 2
31074983 10.1021/acs.jmedchem.8b01967 Muscarinic acetylcholine receptor M5 2
8246244 10.1021/jm00075a032 Muscarinic acetylcholine receptors; M2 & M3 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
8246244 10.1021/jm00075a032 Muscarinic acetylcholine receptor M3 2

Data from ChEMBL 36 via Core Engine