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Compound Detail

CHEMBL72675

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N=c1sccn1Cc1ccc(Cl)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72675
Phase Preclinical
Structure Type MOL
InChI Key RLSQXMJPNPUPPZ-UHFFFAOYSA-N
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

225.7
MW (Da)
2.13
ALogP
4
HBA
1
HBD
41.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8ClN3S
MW 225.70
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.81

Activity Summary

IC50 5 meas. best 9.04
Ki 2 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.41 9.41 0.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 IC50 9.04 9.04 0.9 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL4457
 IC50 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 Ki 7.0 7.0 100.0 1
Acetylcholine receptor subunit beta-like 2
CHEMBL2366470
 IC50 6.73 6.73 185.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.4 5.4 4000.0 1
Acetylcholine receptor subunit alpha
CHEMBL4808
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.39 nM 9.41 Potency to displace [3H]nicotine binding to Nicotinic acetylcholine receptor alp... 12061885
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 0.91 nM 9.04 Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR. 10377228
Neuronal acetylcholine receptor subunit alpha-4 IC50 = 1.4 nM 8.85 Inhibition of [3H]nicotine binding to alpha4 nicotinic acetylcholine receptor in... 11312774
Unchecked Ki = 100.0 nM 7.0 Potency to displace [3H]IMI binding to Nicotinic acetylcholine receptor from Dro... 12061885
Acetylcholine receptor subunit beta-like 2 IC50 = 185.0 nM 6.73 Inhibition of [3H]IMI binding to Drosophila melanogaster neuronal acetylcholine ... 11312774
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 4000.0 nM 5.4 Inhibition of [3H]alpha-BGT binding to alpha7 nicotinic acetylcholine receptor i... 11312774
Acetylcholine receptor subunit alpha IC50 = 8000.0 nM 5.1 Inhibition of [3H]alpha-BGT binding to alpha1 nicotinic acetylcholine receptor i... 11312774

Literature References

PubMed DOI Target Context # Activities
11312774 10.1021/jf000873c No relevant target 3
12061885 10.1021/jm010508s Unchecked 2
10377228 10.1021/jm980721x Neuronal acetylcholine receptor; alpha4/beta2 1
12061885 10.1021/jm010508s Neuronal acetylcholine receptor; alpha4/beta2 1
11312774 10.1021/jf000873c Neuronal acetylcholine receptor subunit alpha-4 1
11312774 10.1021/jf000873c Neuronal acetylcholine receptor subunit alpha-3 1
11312774 10.1021/jf000873c Neuronal acetylcholine receptor subunit alpha-7 1
11312774 10.1021/jf000873c Acetylcholine receptor subunit alpha 1
11312774 10.1021/jf000873c Acetylcholine receptor subunit beta-like 2 1
11312774 10.1021/jf000873c Mus musculus 1
11312774 10.1021/jf000873c Musca domestica 1

Data from ChEMBL 36 via Core Engine