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Compound Detail

CHEMBL55138

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Ic1cncc(O[C@H]2CCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55138
Phase Preclinical
Structure Type MOL
InChI Key KSOZTGQWGPTPSV-QMMMGPOBSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

276.1
MW (Da)
1.38
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.83
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 C8H9IN2O
MW 276.08
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.16

Activity Summary

Ki 7 meas. best 10.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.51 10.51 0.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.21 10.21 0.1 1
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 9.85 9.85 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.38 9.38 0.4 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.62 7.62 24.0 1
Unchecked
CHEMBL612545
 Ki 7.33 7.33 47.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.54 6.54 290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.031 nM 10.51 Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expre... 15050613
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.062 nM 10.21 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expre... 15050613
Neuronal acetylcholine receptor Ki = 0.14 nM 9.85 Binding affinity towards rat forebrain nicotinic acetylcholine receptor using [3... 15050613
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.42 nM 9.38 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expre... 15050613
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 24.0 nM 7.62 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expre... 15050613
Unchecked Ki = 47.0 nM 7.33 Binding affinity towards rat alpha2-beta4 nACh receptor expressed in HEK293 cell... 15050613
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 290.0 nM 6.54 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expre... 15050613

Literature References

PubMed DOI Target Context # Activities
15050613 10.1016/j.bmcl.2003.09.105 Unchecked 5
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha2/beta2 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha3/beta2 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha3/beta4 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha4/beta2 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor; alpha4/beta4 1
15050613 10.1016/j.bmcl.2003.09.105 Neuronal acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine