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Compound Detail

CHEMBL417278

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CN1CC[C@@H]2CCc3ccncc3[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417278
Phase Preclinical
Structure Type MOL
InChI Key ZZGFWRKTYORFQP-CMPLNLGQSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

188.3
MW (Da)
2.02
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16N2
MW 188.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.41

Activity Summary

Ki 4 meas. best 6.4
EC50 1 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.4 6.4 400.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.4 6.4 400.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 6.23 6.23 590.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 400.0 nM 6.4 Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-in... 11354387
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 400.0 nM 6.4 Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine recep... 16005216
Neuronal acetylcholine receptor subunit alpha-7 Ki = 590.0 nM 6.23 Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determine... 11354387
Neuronal acetylcholine receptor subunit alpha-7 Ki = 590.0 nM 6.23 Inhibition of [3H]-MLA binding to alpha-7 nicotinic acetylcholine receptor of ra... 16005216
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 44000.0 nM 4.36 Effective concentration against rat alpha7 nicotinic acetylcholine receptor 16005216

Literature References

PubMed DOI Target Context # Activities
16005216 10.1016/j.bmcl.2005.05.118 Neuronal acetylcholine receptor subunit alpha-7 3
16005216 10.1016/j.bmcl.2005.05.118 Neuronal acetylcholine receptor; alpha4/beta2 3
16005216 10.1016/j.bmcl.2005.05.118 Neuronal acetylcholine receptor; alpha3/beta4 2
11354387 10.1016/s0960-894x(01)00193-7 Neuronal acetylcholine receptor; alpha3/beta2 1
11354387 10.1016/s0960-894x(01)00193-7 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine