Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL367641

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Clc1ccc2c(n1)CCC21CC2CCC1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL367641
Phase Preclinical
Structure Type MOL
InChI Key WHUNCWUSPHKGSY-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

234.7
MW (Da)
2.44
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 0.80

Activity Summary

Ki 6 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 5.57 5.57 2690.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 5.39 5.39 4070.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.16 5.16 6990.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.14 5.14 7180.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.02 5.02 9460.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.86 4.86 13800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 2690.0 nM 5.57 Tested for binding affinity against Nicotinic acetylcholine receptor alpha2-beta... 12620069
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 4070.0 nM 5.39 Tested for binding affinity against Nicotinic acetylcholine receptor alpha3-beta... 12620069
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6990.0 nM 5.16 Tested for binding affinity against Nicotinic acetylcholine receptor alpha4-beta... 12620069
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 7180.0 nM 5.14 Tested for binding affinity against Nicotinic acetylcholine receptor alpha2-beta... 12620069
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 9460.0 nM 5.02 Tested for binding affinity against Nicotinic acetylcholine receptor alpha4-beta... 12620069
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 13800.0 nM 4.86 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