Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL442014

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL442014
Phase Preclinical
Structure Type MOL
InChI Key QBIRETGBCIAZCS-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

873.2
MW (Da)
8.14
ALogP
10
HBA
4
HBD
155.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
27
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H68N10O4
MW 873.16
Aromatic Rings 4
Heavy Atoms 64
NP-Likeness -0.32

Activity Summary

Kd 4 meas. best 9.14
Ki 4 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 9.14 9.14 0.7 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 8.77 8.77 1.7 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.62 8.62 2.4 1
Unchecked
CHEMBL612545
 Ki 8.52 8.52 3.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 6.9 6.9 125.9 2
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 6.76 6.76 173.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Kd = 0.7244 nM 9.14 Antagonistic activity measured in isolated guinea pig left atrium (M2 receptor) 8246244
Muscarinic acetylcholine receptor M2 Kd = 0.7244 nM 9.14 Antagonistic activity against M2 muscarinic receptor in guinea pig left atrium d... 7932564
Muscarinic acetylcholine receptor M1 Ki = 1.698 nM 8.77 Tested for affinity constant against M1 muscarinic receptor in rat cortex using ... 7932564
Muscarinic acetylcholine receptor M2 Ki = 2.399 nM 8.62 Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]... 7932564
Unchecked Ki = 3.02 nM 8.52 Tested for affinity constant against M4 muscarinic receptor in NG 108-15 cell ho... 7932564
Muscarinic acetylcholine receptor M3 Kd = 125.89 nM 6.9 Antagonistic activity measured in isolated guinea pig left ileum (M3 receptor) 8246244
Muscarinic acetylcholine receptor M3 Kd = 125.89 nM 6.9 Antagonistic activity against M3 muscarinic receptor in guinea pig left ileum de... 7932564
Muscarinic acetylcholine receptor M3 Ki = 173.78 nM 6.76 Tested for affinity constant against M3 muscarinic receptor in rat submaxillary ... 7932564

Literature References

PubMed DOI Target Context # Activities
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M2 2
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M3 2
8246244 10.1021/jm00075a032 Muscarinic acetylcholine receptor M2 1
8246244 10.1021/jm00075a032 Muscarinic acetylcholine receptor M3 1
8246244 10.1021/jm00075a032 Muscarinic acetylcholine receptors; M2 & M3 1
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptor M1 1
7932564 10.1021/jm00046a021 Unchecked 1
7932564 10.1021/jm00046a021 Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine