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Compound Detail

CHEMBL1258005

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O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1258005
Phase Preclinical
Structure Type MOL
InChI Key RPYCUDHNQUMCME-RBUKOAKNSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
3.28
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22BrN3O
MW 400.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.52

Activity Summary

Ki 6 meas. best 8.22
EC50 2 meas. best 7.3
Kd 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 8.22 8.1033 6.0 3
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 7.96 7.96 11.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 7.3 7.3 50.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 7.22 7.22 60.0 1
Acetylcholine-binding protein
CHEMBL6084
 Ki 7.05 7.05 89.1 1
Acetylcholine-binding protein
CHEMBL6084
 Kd 7.03 7.03 93.3 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 Kd 4.81 4.81 15488.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 6.0 nM 8.22 Binding affinity to human alpha7 nAChR expressed in HEK293 cells co-expressing R... 21919481
Neuronal acetylcholine receptor subunit alpha-7 Ki = 6.2 nM 8.21 Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell... 23126648
Neuronal acetylcholine receptor subunit alpha-7 Ki = 11.0 nM 7.96 Binding affinity to alpha7 nAChR in rat hippocampal membranes 21919481
Neuronal acetylcholine receptor subunit alpha-7 Ki = 13.18 nM 7.88 Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell... 20828128
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 50.0 nM 7.3 Agonist activity at alpha7 nAChR 21919481
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 60.0 nM 7.22 Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patc... 23126648
Acetylcholine-binding protein Ki = 89.13 nM 7.05 Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B... 20828128
Acetylcholine-binding protein Kd = 93.33 nM 7.03 Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov... 20828128
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 900.0 nM 6.05 Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes 23126648
Unchecked Kd = 15488.17 nM 4.81 Binding affinity to Aplysia californica His6-AChBP expressed in Bac-to-Bac bacul... 20828128

Literature References

PubMed DOI Target Context # Activities
21919481 10.1021/jm2007672 Neuronal acetylcholine receptor subunit alpha-7 4
23126648 10.1021/jm301048a Neuronal acetylcholine receptor subunit alpha-7 3
20828128 10.1021/jm100834y Acetylcholine-binding protein 2
20828128 10.1021/jm100834y Unchecked 1
20828128 10.1021/jm100834y Neuronal acetylcholine receptor subunit alpha-7 1
23126648 10.1021/jm301048a Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine