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Compound Detail

CHEMBL1086655

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Clc1ccc(C2=CCC[C@@H]3CC[C@H]2N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086655
Phase Preclinical
Structure Type MOL
InChI Key TVSNVPGPFGAKPT-ZYHUDNBSSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

234.7
MW (Da)
3.03
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.76
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 C13H15ClN2
MW 234.73
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.72

Activity Summary

Ki 4 meas. best 9.77
IC50 1 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 9.77 9.77 0.2 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.57 9.57 0.3 1
Neuronal acetylcholine receptor
CHEMBL2094110
 IC50 9.47 9.47 0.3 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 Ki 8.19 8.19 6.5 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.56 5.56 2760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor Ki = 0.17 nM 9.77 Compound was evaluated for potency towards nicotinic acetylcholine receptor in r... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.27 nM 9.57 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H... 14611837
Neuronal acetylcholine receptor IC50 = 0.34 nM 9.47 Compound was evaluated for inhibitory activity towards nicotinic acetylcholine r... -
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 6.5 nM 8.19 Binding affinity towards alpha3-beta4 subtype of neuronal nicotinic acetylcholin... 14611837
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2760.0 nM 5.56 Binding affinity towards Nicotinic acetylcholine receptor alpha-7 using [3H]-MLA... 14611837

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10090-7 Neuronal acetylcholine receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
14611837 10.1016/s0960-894x(03)00594-8 Neuronal acetylcholine receptor; alpha4/beta2 1
14611837 10.1016/s0960-894x(03)00594-8 Neuronal acetylcholine receptor; alpha3/beta2 1
14611837 10.1016/s0960-894x(03)00594-8 Neuronal acetylcholine receptor subunit alpha-7 1
20337496 10.1021/np900727e Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine