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Compound Detail

CHEMBL444572

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C1=C(c2cccnc2)C2CCC(CC1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444572
Phase Preclinical
Structure Type MOL
InChI Key BACMDOCEIHERJI-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

200.3
MW (Da)
2.38
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.75
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 C13H16N2
MW 200.28
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.91

Activity Summary

Ki 5 meas. best 10.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.29 9.83 0.1 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.57 9.57 0.3 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL2109234
 Ki 7.65 7.65 22.5 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 7.05 7.05 89.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.05129 nM 10.29 In vitro binding affinity towards (alpha-4)2(beta-2)3 neuronal nicotinic acetylc... 12747776
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.27 nM 9.57 Binding affinity to alpha4beta2 nAChR 22793665
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.43 nM 9.37 Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H... 14611837
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 22.5 nM 7.65 Binding affinity towards alpha3-beta4 subtype of neuronal nicotinic acetylcholin... 14611837
Neuronal acetylcholine receptor subunit alpha-7 Ki = 89.0 nM 7.05 Binding affinity towards Nicotinic acetylcholine receptor alpha-7 using [3H]-MLA... 14611837

Literature References

PubMed DOI Target Context # Activities
14611837 10.1016/s0960-894x(03)00594-8 Neuronal acetylcholine receptor; alpha4/beta2 1
14611837 10.1016/s0960-894x(03)00594-8 Neuronal acetylcholine receptor; alpha3/beta2 1
14611837 10.1016/s0960-894x(03)00594-8 Neuronal acetylcholine receptor subunit alpha-7 1
12747776 10.1021/jm020859m Neuronal acetylcholine receptor; alpha4/beta2 1
22793665 10.1021/jm3006542 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine