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Compound Detail

CHEMBL421553

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OC1CC2CC(c3ccc(Cl)nc3)C(C1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421553
Phase Preclinical
Structure Type MOL
InChI Key GDXUHGVVRIPSQZ-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

238.7
MW (Da)
1.70
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15ClN2O
MW 238.72
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.98

Activity Summary

Ki 5 meas. best 8.13
EC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.13 8.13 7.4 1
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 7.75 7.75 18.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL2109230
 Ki 7.51 7.51 31.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 7.42 7.42 38.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 7.06 7.06 88.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 7.4 nM 8.13 Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 using [3H... 14684341
Neuronal acetylcholine receptor Ki = 18.0 nM 7.75 Binding affinity against nicotinic acetylcholine receptor using [3H]epibatidine ... 14684341
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 31.0 nM 7.51 Binding affinity against nicotinic acetylcholine receptor alpha2-beta4 using [3H... 14684341
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 38.0 nM 7.42 Binding affinity against nicotinic acetylcholine receptor alpha4-beta4 using [3H... 14684341
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 88.0 nM 7.06 Binding affinity against nicotinic acetylcholine receptor alpha3-beta4 using [3H... 14684341
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 2100.0 nM 5.68 Agonistic potency against nicotinic acetylcholine receptor alpha3-beta4 14684341

Literature References

PubMed DOI Target Context # Activities
14684341 10.1016/j.bmcl.2003.09.081 Neuronal acetylcholine receptor; alpha3/beta4 2
14684341 10.1016/j.bmcl.2003.09.081 Neuronal acetylcholine receptor 1
14684341 10.1016/j.bmcl.2003.09.081 Neuronal acetylcholine receptor; alpha4/beta2 1
14684341 10.1016/j.bmcl.2003.09.081 Neuronal acetylcholine receptor; alpha2/beta4 1
14684341 10.1016/j.bmcl.2003.09.081 Neuronal acetylcholine receptor; alpha4/beta4 1

Data from ChEMBL 36 via Core Engine