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Compound Detail

CHEMBL2323567

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CCCCC#Cc1cnc(C)c(OC[C@H]2CCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323567
Phase Preclinical
Structure Type MOL
InChI Key CZWUYUYQOZHEAK-MRXNPFEDSA-N
8
Targets
20
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
3.06
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N2O
MW 272.39
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.03

Activity Summary

Ki 20 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.0 5.0 9900.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.0 5.0 9900.0 1
Unchecked
CHEMBL612545
 Ki 5.0 4.7933 9900.0 3
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 4.72 4.72 19000.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 Ki 4.72 4.72 19000.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 4.66 4.66 22000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 4.66 4.66 22000.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL2109236
 Ki 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 9900.0 nM 5.0 Displacement of [3H]-Epibatidine from rat alpha4beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 9900.0 nM 5.0 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Unchecked Ki = 9900.0 nM 5.0 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 19000.0 nM 4.72 Displacement of [3H]-Epibatidine from rat alpha3beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 19000.0 nM 4.72 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Unchecked Ki = 19000.0 nM 4.72 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 22000.0 nM 4.66 Displacement of [3H]-Epibatidine from rat alpha2beta2 nACHR expressed in HEK293 ... 23540678
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 22000.0 nM 4.66 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 22000.0 nM 4.66 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -
Unchecked Ki = 22000.0 nM 4.66 [3H]-Epibatidine Radioligand Binding Assay: Briefly, cultured cells at >80% conf... -

Literature References

PubMed DOI Target Context # Activities
23540678 10.1021/jm4000374 Unchecked 3
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha2/beta4 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha4/beta4 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha3/beta4 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor subunit alpha-7 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha2/beta2 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha3/beta2 1
23540678 10.1021/jm4000374 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine