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Compound Detail

CHEMBL301901

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Brc1ccc(C2CC3CCC2N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301901
Phase Preclinical
Structure Type MOL
InChI Key GHTXQOXSFHBVIU-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

253.1
MW (Da)
2.45
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.78
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 C11H13BrN2
MW 253.14
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 1.00

Activity Summary

Ki 10 meas. best 11.0
EC50 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 11.0 10.596 0.0 5
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.89 10.89 0.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 10.36 10.36 0.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 10.26 10.26 0.1 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 9.66 9.66 0.2 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 EC50 7.7 7.7 20.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 EC50 7.03 7.03 94.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 6.72 6.72 189.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.01 nM 11.0 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expre... 15050621
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.013 nM 10.89 Binding affinity towards rat alpha2-beta2 neuronal nAChR expressed in Xenopus oo... 15050621
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.023 nM 10.64 Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor al... 11405659
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.023 nM 10.64 Inhibition of [3H]epibatidine binding to alpha4-beta2 nACh receptor from rat mem... 15050621
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 0.044 nM 10.36 Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expre... 15050621
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.045 nM 10.35 Inhibition of [3H]nicotine binding to alpha4-beta2 nACh receptor from rat membra... 15050621
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.04467 nM 10.35 In vitro binding affinity towards (alpha-4)2(beta-2)3 neuronal nicotinic acetylc... 12747776
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 0.055 nM 10.26 Binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 expre... 15050621
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 0.22 nM 9.66 Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expre... 15050621
Neuronal acetylcholine receptor; alpha4/beta4 EC50 = 20.0 nM 7.7 Functional potency measured as stimulation at rat Nicotinic acetylcholine recept... 15050621
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 94.0 nM 7.03 Functional potency measured as stimulation at rat Nicotinic acetylcholine recept... 15050621
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 189.0 nM 6.72 Functional potency measured as stimulation at rat Nicotinic acetylcholine recept... 15050621

Literature References

PubMed DOI Target Context # Activities
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta2 5
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha3/beta4 3
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta4 3
11405659 10.1021/jm0100178 Neuronal acetylcholine receptor; alpha4/beta2 1
11405659 10.1021/jm0100178 Unchecked 1
11405659 10.1021/jm0100178 Mus musculus 1
15050621 10.1016/j.bmcl.2004.02.007 Mus musculus 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha2/beta2 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha2/beta4 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha3/beta2 1
12747776 10.1021/jm020859m Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine