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Compound Detail

CHEMBL335115

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CN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL335115
Phase Preclinical
Structure Type MOL
InChI Key PLHLCEHTTQIHQR-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

649.9
MW (Da)
5.24
ALogP
7
HBA
3
HBD
141.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H55N7O4
MW 649.88
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness -0.47

Activity Summary

Ki 4 meas. best 7.7
Kd 2 meas. best 8.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.01 8.01 9.8 1
Muscarinic acetylcholine receptor M4
CHEMBL317
 Ki 7.7 7.7 19.9 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.35 7.35 44.7 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 6.8 6.8 158.5 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.5 6.5 316.2 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 6.36 6.36 436.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Kd = 9.772 nM 8.01 Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in is... 9767650
Muscarinic acetylcholine receptor M4 Ki = 19.95 nM 7.7 Inhibition of NG 108-15 binding to Muscarinic acetylcholine receptor M4 9767650
Muscarinic acetylcholine receptor M2 Ki = 44.67 nM 7.35 Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2 9767650
Muscarinic acetylcholine receptor M3 Ki = 158.49 nM 6.8 Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine... 9767650
Muscarinic acetylcholine receptor M1 Ki = 316.23 nM 6.5 Binding affinity for rat cortex Muscarinic acetylcholine receptor M1 9767650
Muscarinic acetylcholine receptor M3 Kd = 436.52 nM 6.36 Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in is... 9767650

Literature References

PubMed DOI Target Context # Activities
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M2 2
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M3 2
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M1 1
9767650 10.1021/jm981038d Muscarinic acetylcholine receptor M4 1

Data from ChEMBL 36 via Core Engine