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Compound Detail

CHEMBL4636272

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O=C(O)C(=O)O.c1nnc(-c2cncc(OC[C@@H]3C[C@H]4C[C@H]4N3)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636272
Phase Preclinical
Structure Type MOL
InChI Key SRJFXPTWHJZGHC-WIQREMAASA-N
Parent Compound CHEMBL4650851
Active Moiety CHEMBL4650851
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
1.26
ALogP
6
HBA
1
HBD
73.1
PSA (Ų)
0.89
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 C15H16N4O6
MW 348.32
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.66

Activity Summary

Ki 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.88 6.88 131.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 131.1 nM 6.88 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