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Compound Detail

CHEMBL1876219

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CCOc1cncc(/C=C/CCNC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1876219
Phase Preclinical
Structure Type MOL
InChI Key HFZDMKMXPGRKCK-GQCTYLIASA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
2.10
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18N2O
MW 206.29
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.13

Activity Summary

Ki 4 meas. best 8.22
EC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.22 8.22 6.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.92 7.92 12.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.77 6.77 170.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.16 5.16 7000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.7 4.7 20000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 4.15 4.15 71000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6.0 nM 8.22 Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cor... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12.0 nM 7.92 Displacement of [3H]nicotine from alpha4beta2 nAChR in human SH-EP1 cells after ... 22793665
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 170.0 nM 6.77 Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium ... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 7000.0 nM 5.16 Displacement of [3H]epibatidine from alpha3beta4 nAChR in human SH-SY5Y cells af... 22793665
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 20000.0 nM 4.7 Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as c... 22793665
Neuronal acetylcholine receptor subunit alpha-7 Ki = 71000.0 nM 4.15 Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells a... 22793665

Literature References

PubMed DOI Target Context # Activities
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha4/beta2 4
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha3/beta4 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor subunit alpha-7 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