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Compound Detail

CHEMBL430497

TEBANICLINE
🧪 Phase II
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🧪 Phase II
Clc1ccc(OC[C@H]2CCN2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430497
Name TEBANICLINE
Phase Phase II
Structure Type MOL
InChI Key MKTAGSRKQIGEBH-SSDOTTSWSA-N

Known Names

Tebaniclina Tebanicline
9
Targets
21
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names

Molecular Properties

198.7
MW (Da)
1.48
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -nicline
USAN Year 2001

Extended Properties

Molecular Formula C9H11ClN2O
MW 198.65
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.57

Activity Summary

Ki 11 meas. best 10.47
EC50 10 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.47 10.365 0.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.4 10.36 0.0 2
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 10.4 10.4 0.0 2
Unchecked
CHEMBL612545
 Ki 10.3 10.3 0.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.7 7.7 20.0 1
K177 cell line
CHEMBL614687
 EC50 7.22 6.895 60.0 2
Neuronal acetylcholine receptor subunit alpha-3
CHEMBL3068
 EC50 6.89 6.795 130.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 6.72 6.72 190.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.69 5.63 2060.0 2
Acetylcholine receptor subunit alpha
CHEMBL3097
 Ki 5.47 5.235 3400.0 2
Unchecked
CHEMBL612545
 EC50 4.92 4.68 12100.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 4.68 4.465 21000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.034 nM 10.47 Compound was evaluated for its ability to displace [3H]cytisine from K177 cells ... 9484491
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.04 nM 10.4 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat br... 9873625
Neuronal acetylcholine receptor Ki = 0.04 nM 10.4 Compound was evaluated for its ability to displace [3H]-cytisine binding from hi... 9484491
Neuronal acetylcholine receptor Ki = 0.04 nM 10.4 Compound was evaluated for its ability to displace [3H]-cytisine binding from hi... 9484491
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.048 nM 10.32 Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane 19232492
Unchecked Ki = 0.05 nM 10.3 Ability to displace radioligand [3H](-)-cytisine from Neuronal nicotinic recepto... 12392742
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.055 nM 10.26 Compound was evaluated for its ability to displace [3H]cytisine from K177 cells ... 9484491
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 20.0 nM 7.7 Agonist activity at human recombinant alpha4beta2 nAChR expressed in human IMR32... 19232492
K177 cell line EC50 = 60.0 nM 7.22 Compound was evaluated for functional activation to [86Rb+] efflux from human K1... 9484491
Neuronal acetylcholine receptor subunit alpha-3 EC50 = 130.0 nM 6.89 Functional activation of human sympathetic ganglionic type nAChRs in IMR-32 cell... 9484491
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 190.0 nM 6.72 Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32... 19232492
Neuronal acetylcholine receptor subunit alpha-3 EC50 = 200.0 nM 6.7 Functional activation of human sympathetic ganglionic type nAChRs in IMR-32 cell... 9484491
K177 cell line EC50 = 270.0 nM 6.57 Compound was evaluated for functional activation to [86Rb+] efflux from human K1... 9484491
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2060.0 nM 5.69 Compound was evaluated for its ability to displace [125I]alpha-bungarotoxin (alp... 9484491
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2670.0 nM 5.57 Compound was evaluated for its ability to displace [125I]alpha-bungarotoxin (alp... 9484491
Acetylcholine receptor subunit alpha Ki = 3400.0 nM 5.47 Compound was evaluated for its ability to displace [125 I]alpha-bungarotoxin (al... 9484491
Acetylcholine receptor subunit alpha Ki = 10000.0 nM 5.0 Compound was evaluated for its ability to displace [125 I]alpha-bungarotoxin (al... 9484491
Unchecked EC50 = 12100.0 nM 4.92 Compound was evaluated for functional activation to [86Rb+] efflux From human me... 9484491
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 21000.0 nM 4.68 Compound was evaluated for functional activation from channel currents at human ... 9484491
Unchecked EC50 = 36000.0 nM 4.44 Compound was evaluated for functional activation to [86Rb+] efflux From human me... 9484491

Literature References

PubMed DOI Target Context # Activities
9484491 10.1021/jm9706224 Mus musculus 6
9484491 10.1021/jm9706224 Neuronal acetylcholine receptor subunit alpha-3 4
9484491 10.1021/jm9706224 Neuronal acetylcholine receptor subunit alpha-7 4
9484491 10.1021/jm9706224 Canis familiaris 4
19232492 10.1016/j.bmcl.2009.01.099 Neuronal acetylcholine receptor; alpha4/beta2 3
9484491 10.1021/jm9706224 Neuronal acetylcholine receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19232492 10.1016/j.bmcl.2009.01.099 Neuronal acetylcholine receptor; alpha3/beta4 2
15745813 10.1016/j.bmcl.2005.01.058 Mus musculus 2
9484491 10.1021/jm9706224 Unchecked 2
9484491 10.1021/jm9706224 K177 cell line 2
9484491 10.1021/jm9706224 Acetylcholine receptor subunit alpha 2
9484491 10.1021/jm9706224 Neuronal acetylcholine receptor; alpha4/beta2 2
9873625 10.1016/s0960-894x(98)00504-6 Neuronal acetylcholine receptor; alpha4/beta2 1
9873625 10.1016/s0960-894x(98)00504-6 Mus musculus 1
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha4/beta2 1
16033252 10.1021/jm040219e Neuronal acetylcholine receptor; alpha3/beta4 1
16033252 10.1021/jm040219e Neuronal acetylcholine receptor subunit alpha-7 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
12392742 10.1016/s0960-894x(02)00740-0 Unchecked 1

Data from ChEMBL 36 via Core Engine