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Compound Detail

CHEMBL10886

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C1=C(c2cncnc2)C2CC[C@H](CC1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10886
Phase Preclinical
Structure Type MOL
InChI Key PAOZWTXNJKJBTG-NUHJPDEHSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

201.3
MW (Da)
1.77
ALogP
3
HBA
1
HBD
37.8
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 C12H15N3
MW 201.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.92

Activity Summary

Ki 6 meas. best 9.85
EC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.85 9.23 0.1 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 7.97 6.87 10.7 2
Neuronal acetylcholine receptor subunit beta-4
CHEMBL2658
 Ki 7.7 7.7 20.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.63 6.63 236.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 5.41 5.41 3890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.14 nM 9.85 Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]e... 11855986
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2.45 nM 8.61 Binding affinity at rat brain Nicotinic acetylcholine receptor alpha4-beta2 12109907
Neuronal acetylcholine receptor subunit alpha-7 Ki = 10.7 nM 7.97 Binding affinity to subtype Nicotinic acetylcholine receptor alpha7 using [3H]-M... 11855986
Neuronal acetylcholine receptor subunit beta-4 Ki = 20.0 nM 7.7 Binding affinity to Nicotinic acetylcholine receptor alpha3-beta4 using +/-[3H]e... 11855986
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 236.0 nM 6.63 Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4 12109907
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1706.0 nM 5.77 Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7 12109907
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 3890.0 nM 5.41 Activation potency at Nicotinic acetylcholine receptor alpha3beta4, expressed as... 12109907

Literature References

PubMed DOI Target Context # Activities
12109907 10.1021/jm020814l Neuronal acetylcholine receptor; alpha3/beta4 2
12109907 10.1021/jm020814l Neuronal acetylcholine receptor subunit alpha-7 2
12109907 10.1021/jm020814l Unchecked 2
11855986 10.1021/jm010936y Neuronal acetylcholine receptor; alpha4/beta2 1
11855986 10.1021/jm010936y Neuronal acetylcholine receptor subunit alpha-7 1
11855986 10.1021/jm010936y Neuronal acetylcholine receptor subunit beta-4 1
12109907 10.1021/jm020814l Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine