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Compound Detail

CHEMBL55716

AZIDOEPIBATIDINE
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[N-]=[N+]=Nc1cc(C2CC3CCC2N3)cnc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55716
Name AZIDOEPIBATIDINE
Phase Preclinical
Structure Type MOL
InChI Key IXNFUEZUMBBRKA-UHFFFAOYSA-N
5
Targets
25
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

249.7
MW (Da)
3.28
ALogP
3
HBA
1
HBD
73.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H12ClN5
MW 249.71
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.93

Activity Summary

Kd 20 meas. best 9.48
Ki 5 meas. best 10.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.57 10.57 0.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.57 10.57 0.0 1
Unchecked
CHEMBL612545
 Kd 9.48 8.041 0.3 20
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.01 8.01 9.7 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 8.01 8.01 9.7 1
Unchecked
CHEMBL612545
 Ki 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 = 0.027 nM 10.57 Binding affinity to alpha4 beta-2 receptor subtype from mouse fibroblast M10 cel... 12565964
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.027 nM 10.57 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... 15050621
Unchecked Kd = 0.33 nM 9.48 Displacement of [3H]epibatidine from Aplysia californica AchBP V108M, M116L, Y19... 19459645
Unchecked Kd = 0.58 nM 9.24 Displacement of [3H]epibatidine from Aplysia californica AchBP V108M, M116L muta... 19459645
Unchecked Kd = 1.5 nM 8.82 Displacement of [3H]epibatidine from Aplysia californica AchBP V108M mutant expr... 19459645
Unchecked Kd = 4.5 nM 8.35 Displacement of [3H]epibatidine from Aplysia californica AchBP I118M mutant expr... 19459645
Unchecked Kd = 4.8 nM 8.32 Displacement of [3H]epibatidine from Aplysia californica AchBP I118M, M116L muta... 19459645
Unchecked Kd = 7.2 nM 8.14 Displacement of [3H]epibatidine from Aplysia californica AchBP A107M mutant expr... 19459645
Unchecked Kd = 8.1 nM 8.09 Displacement of [3H]epibatidine from Aplysia californica AchBP A107M, M116L muta... 19459645
Unchecked Kd = 8.6 nM 8.07 Displacement of [3H]epibatidine from Aplysia californica AchBP Y195F mutant expr... 19459645
Neuronal acetylcholine receptor subunit alpha-7 Ki = 9.7 nM 8.01 Inhibition of [125I]-iodo-MLA binding to Nicotinic acetylcholine receptor alpha-... 15050621
Neuronal acetylcholine receptor subunit alpha-7 Ki = 9.7 nM 8.01 Binding affinity to alpha-7 receptor subtype from human neuroblastoma SH-SY5Y ce... 12565964
Unchecked Kd = 10.0 nM 8.0 Displacement of [3H]epibatidine from wild type Aplysia californica AchBP express... 19459645
Unchecked Kd = 10.0 nM 8.0 Displacement of [3H]epibatidine from Aplysia californica AchBP M116L,Y195F mutan... 19459645
Unchecked Kd = 12.0 nM 7.92 Displacement of [3H]epibatidine from Aplysia californica AchBP S114M mutant expr... 19459645
Unchecked Kd = 12.0 nM 7.92 Displacement of [3H]epibatidine from Aplysia californica AchBP I118M, M116L, Y19... 19459645
Unchecked Kd = 15.0 nM 7.82 Displacement of [3H]epibatidine from Aplysia californica AchBP S114M, M116L muta... 19459645
Unchecked Kd = 19.0 nM 7.72 Displacement of [3H]epibatidine from Aplysia californica AchBP S114M, M116L, Y19... 19459645
Unchecked Kd = 21.0 nM 7.68 Displacement of [3H]epibatidine from Aplysia californica AchBP M116L mutant expr... 19459645
Unchecked Kd = 22.0 nM 7.66 Displacement of [3H]epibatidine from Aplysia californica AchBP I106M, M116L, Y19... 19459645

Literature References

PubMed DOI Target Context # Activities
19459645 10.1021/jm900153c Unchecked 20
12565964 10.1016/s0960-894x(02)00936-8 Neuronal acetylcholine receptor; alpha4/beta2 1
12565964 10.1016/s0960-894x(02)00936-8 Neuronal acetylcholine receptor subunit alpha-7 1
12565964 10.1016/s0960-894x(02)00936-8 Unchecked 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta2 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine