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Compound Detail

CHEMBL54586

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Ic1ccc(C2CC3CCC2N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54586
Phase Preclinical
Structure Type MOL
InChI Key HFZMLKBIAFLYRM-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

300.1
MW (Da)
2.29
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.64
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 C11H13IN2
MW 300.14
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 1.24

Activity Summary

Ki 7 meas. best 10.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.6 9.9317 0.0 6
Unchecked
CHEMBL612545
 Ki 10.15 10.15 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.02512 nM 10.6 In vitro binding affinity towards (alpha-4)2(beta-2)3 neuronal nicotinic acetylc... 12747776
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.07 nM 10.15 Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor al... 11405659
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.07 nM 10.15 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... 15050621
Unchecked Ki = 0.07 nM 10.15 Inhibition of [3H]- epibatidine binding at the Nicotinic acetylcholine receptor ... 12361403
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.09 nM 10.05 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... 15050621
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.48 nM 9.32 Non-specific binding in presence of 300 uM nicotine at nicotinic acetylcholine r... 11405659
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.48 nM 9.32 Inhibition of [125I]-analogue binding to Nicotinic acetylcholine receptor alpha4... 15050621

Literature References

PubMed DOI Target Context # Activities
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta2 3
11405659 10.1021/jm0100178 Neuronal acetylcholine receptor; alpha4/beta2 2
15050621 10.1016/j.bmcl.2004.02.007 Mus musculus 1
12361403 10.1021/jm0202268 Unchecked 1
12747776 10.1021/jm020859m Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine