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Compound Detail

CHEMBL340584

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Clc1ccc(N2CC3CC2CN3)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340584
Phase Preclinical
Structure Type MOL
InChI Key RDBYUTPLHXVJKE-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

210.7
MW (Da)
0.68
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11ClN4
MW 210.67
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.25

Activity Summary

Ki 5 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.62 8.835 0.2 4
Unchecked
CHEMBL612545
 Ki 8.06 8.06 8.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.24 nM 9.62 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.2455 nM 9.61 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Unchecked Ki = 8.8 nM 8.06 Inhibition of [3H]cytisine binding to rat cerebral cortical membrane neuronal Ni... 12190322
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 8.8 nM 8.06 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 8.913 nM 8.05 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748

Literature References

PubMed DOI Target Context # Activities
17585748 10.1021/jm070018l Neuronal acetylcholine receptor; alpha4/beta2 4
12190322 10.1021/jm0208830 Unchecked 1

Data from ChEMBL 36 via Core Engine