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Compound Detail

CHEMBL21553

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CN1CC[C@@H]2CCc3cc[n+]([BH2-]C#N)cc3[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21553
Phase Preclinical
Structure Type MOL
InChI Key RMZBFAYJNSPNBO-WCQYABFASA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

227.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18BN3
MW 227.12

Activity Summary

Ki 4 meas. best 6.22
EC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.22 6.22 600.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 6.22 5.92 600.0 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 5.62 5.62 2400.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 600.0 nM 6.22 Affinity for alpha-7 neuronal nicotinic acetylcholine receptor subtype determine... 11354387
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 600.0 nM 6.22 Inhibition of [3H]nicotine binding to alpha4-beta2 nicotinic acetylcholine recep... 16005216
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 2400.0 nM 5.62 Affinity for Nicotinic acetylcholine receptor alpha4-beta2 tested by analogue-in... 11354387
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2400.0 nM 5.62 Inhibition of [3H]MLA binding to rat alpha7 nicotinic acetylcholine receptor 16005216
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 20000.0 nM 4.7 Effective concentration against rat alpha-7 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