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Compound Detail

CHEMBL4642416

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Cc1nnc(-c2cncc(OC[C@@H]3C[C@H]4C[C@H]4N3)c2)o1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642416
Phase Preclinical
Structure Type MOL
InChI Key DIQMNIIVZFCXKQ-ACCMUYOQSA-N
Parent Compound CHEMBL4650879
Active Moiety CHEMBL4650879
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
1.57
ALogP
6
HBA
1
HBD
73.1
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O6
MW 362.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.46

Activity Summary

Ki 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.39 6.39 407.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 407.3 nM 6.39 Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cel... 32026697

Literature References

PubMed DOI Target Context # Activities
32026697 10.1021/acs.jmedchem.9b00790 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine