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Compound Detail

CHEMBL1202048

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CN(CC#CCN1CCCC1)C(=O)CCCCCCNC(=O)OC(C)(C)C.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1202048
Phase Preclinical
Structure Type MOL
InChI Key NTTSCLHTHGXRAA-UHFFFAOYSA-N
Parent Compound CHEMBL163202
Active Moiety CHEMBL163202
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.6
MW (Da)
3.02
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.49
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 C23H39N3O7
MW 469.58
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness -1.06

Activity Summary

Ki 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 5.5 5.5 3200.0 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 3200.0 nM 5.5 Muscarinic acetylcholine receptor binding affinity was determined using [3H]NMS ... 2153827
Muscarinic acetylcholine receptor Ki = 10900.0 nM 4.96 Binding affinity was determined using [3H]-NMS for Muscarinic acetylcholine rece... 2153827

Literature References

PubMed DOI Target Context # Activities
2153827 10.1021/jm00164a044 Muscarinic acetylcholine receptor M3 3
2153827 10.1021/jm00164a044 Muscarinic acetylcholine receptor M4 2
2153827 10.1021/jm00164a044 Muscarinic acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine