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Compound Detail

CHEMBL274538

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C1=C(c2cccnc2)C2CC[C@H](CC1)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL274538
Phase Preclinical
Structure Type MOL
InChI Key BACMDOCEIHERJI-AMGKYWFPSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
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 6 meas. best 10.29
EC50 1 meas. best 5.8

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 subunit alpha-7
CHEMBL4980
 Ki 9.02 8.035 0.9 2
Neuronal acetylcholine receptor subunit beta-4
CHEMBL2658
 Ki 8.21 8.21 6.2 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.65 7.65 22.5 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 5.8 5.8 1590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.051 nM 10.29 Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]e... 11855986
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.43 nM 9.37 Binding affinity at rat brain Nicotinic acetylcholine receptor alpha4-beta2 12109907
Neuronal acetylcholine receptor subunit alpha-7 Ki = 0.95 nM 9.02 Binding affinity to subtype Nicotinic acetylcholine receptor alpha7 using [3H]-M... 11855986
Neuronal acetylcholine receptor subunit beta-4 Ki = 6.2 nM 8.21 Binding affinity to Nicotinic acetylcholine receptor alpha3-beta4 using +/-[3H]e... 11855986
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 22.5 nM 7.65 Binding affinity at rat brain Nicotinic acetylcholine receptor alpha3-beta4 12109907
Neuronal acetylcholine receptor subunit alpha-7 Ki = 89.0 nM 7.05 Binding affinity at rat brain Nicotinic acetylcholine receptor alpha7 12109907
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 1590.0 nM 5.8 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