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Compound Detail

CHEMBL526554

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O=C(CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL526554
Phase Preclinical
Structure Type MOL
InChI Key OYDHYNPQPQRMCX-DZGCQCFKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.29
ALogP
4
HBA
0
HBD
42.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19FN2O2
MW 326.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.16

Activity Summary

Ki 2 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.76 6.575 172.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 172.0 nM 6.76 Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor i... 19548687
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 409.0 nM 6.39 Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nicotinic acetylcholine r... 19548687

Literature References

PubMed DOI Target Context # Activities
19548687 10.1021/jm900225j Neuronal acetylcholine receptor; alpha4/beta2 2
19548687 10.1021/jm900225j Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine