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Compound Detail

CHEMBL170873

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Clc1ccc2c(n1)CCC1C3CCC(N3)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL170873
Phase Preclinical
Structure Type MOL
InChI Key YFIIBDQLLAQNAF-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 0.56

Activity Summary

Ki 6 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.5 7.5 32.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.39 7.39 41.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.23 7.23 59.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.7 6.7 201.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.53 6.53 295.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.28 6.28 530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 32.0 nM 7.5 Tested for binding affinity against Nicotinic acetylcholine receptor alpha2-beta... 12620069
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 41.0 nM 7.39 Tested for binding affinity against Nicotinic acetylcholine receptor alpha4-beta... 12620069
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 59.0 nM 7.23 Tested for binding affinity against Nicotinic acetylcholine receptor alpha2-beta... 12620069
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 201.0 nM 6.7 Tested for binding affinity against Nicotinic acetylcholine receptor alpha3-beta... 12620069
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 295.0 nM 6.53 Tested for binding affinity against Nicotinic acetylcholine receptor alpha4-beta... 12620069
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 530.0 nM 6.28 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