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Compound Detail

CHEMBL425135

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Clc1cc2c(cn1)C1C3CCC(N3)C1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425135
Phase Preclinical
Structure Type MOL
InChI Key HYHQVGSPVWWXJX-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

234.7
MW (Da)
2.52
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
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 0.62

Activity Summary

Ki 6 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.14 7.14 73.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 6.54 6.54 290.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.45 6.45 354.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.2 6.2 637.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.14 6.14 717.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.64 5.64 2280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 73.0 nM 7.14 Tested for binding affinity against Nicotinic acetylcholine receptor alpha4-beta... 12620069
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 290.0 nM 6.54 Tested for binding affinity against Nicotinic acetylcholine receptor alpha2-beta... 12620069
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 354.0 nM 6.45 Tested for binding affinity against Nicotinic acetylcholine receptor alpha3-beta... 12620069
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 637.0 nM 6.2 Tested for binding affinity against Nicotinic acetylcholine receptor alpha4-beta... 12620069
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 717.0 nM 6.14 Tested for binding affinity against Nicotinic acetylcholine receptor alpha2-beta... 12620069
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2280.0 nM 5.64 Tested for binding affinity against Nicotinic acetylcholine receptor alpha3-beta... 12620069

Literature References

PubMed DOI Target Context # Activities
12620069 10.1021/jm025613w Neuronal acetylcholine receptor; alpha2/beta2 1
12620069 10.1021/jm025613w Neuronal acetylcholine receptor; alpha2/beta4 1
12620069 10.1021/jm025613w Neuronal acetylcholine receptor; alpha3/beta2 1
12620069 10.1021/jm025613w Neuronal acetylcholine receptor; alpha3/beta4 1
12620069 10.1021/jm025613w Neuronal acetylcholine receptor; alpha4/beta2 1
12620069 10.1021/jm025613w Neuronal acetylcholine receptor; alpha4/beta4 1

Data from ChEMBL 36 via Core Engine