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Compound Detail

CHEMBL5631356

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Brc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631356
Phase Preclinical
Structure Type MOL
InChI Key SUGGZYOMXAQALQ-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
4.15
ALogP
4
HBA
1
HBD
42.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25BrN4
MW 401.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.41

Activity Summary

IC50 11 meas. best 7.07
Ki 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 Ki 7.58 7.58 26.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 7.07 7.07 86.0 1
Acetylcholinesterase
CHEMBL220
 IC50 7.04 7.04 92.0 1
Cholinesterase
CHEMBL5763
 IC50 5.59 5.59 2546.0 1
Unchecked
CHEMBL612545
 IC50 5.52 4.5829 3004.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Ki = 26.0 nM 7.58 Non-competitive inhibition of electric eel AChE by Dixon plot analysis 37515920
Acetylcholinesterase IC50 = 86.0 nM 7.07 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 37515920
Acetylcholinesterase IC50 = 92.0 nM 7.04 Inhibition of human AChE 37515920
Cholinesterase IC50 = 2546.0 nM 5.59 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 37515920
Unchecked IC50 = 3004.0 nM 5.52 Antagonist activity at GluN1-1b/GluN2B (unknown origin) expressed in xenopus lae... 37515920
Unchecked IC50 = 3876.0 nM 5.41 Antagonist activity at GluN1-1a/GluN2B (unknown origin) expressed in xenopus lae... 37515920
Unchecked IC50 = 36520.0 nM 4.44 Antagonist activity at GluN1-1b/GluN2A (unknown origin) expressed in xenopus lae... 37515920
Unchecked IC50 = 45130.0 nM 4.35 Antagonist activity at GluN1-1b/GluN2C (unknown origin) expressed in xenopus lae... 37515920
Unchecked IC50 = 47410.0 nM 4.32 Antagonist activity at GluN1-1a/GluN2A (unknown origin) expressed in xenopus lae... 37515920
Unchecked IC50 = 90190.0 nM 4.04 Antagonist activity at GluN1-1a/GluN2C (unknown origin) expressed in xenopus lae... 37515920
Unchecked IC50 = 99460.0 nM 4.0 Antagonist activity at GluN1-1b/GluN2D (unknown origin) expressed in xenopus lae... 37515920

Literature References

PubMed DOI Target Context # Activities
37515920 10.1016/j.ejmech.2023.115670 Unchecked 9
37515920 10.1016/j.ejmech.2023.115670 Acetylcholinesterase 7
37515920 10.1016/j.ejmech.2023.115670 Rattus norvegicus 4
37515920 10.1016/j.ejmech.2023.115670 Amyloid-beta precursor protein 2
37515920 10.1016/j.ejmech.2023.115670 HEK-293T 2
37515920 10.1016/j.ejmech.2023.115670 Cholinesterase 1
37515920 10.1016/j.ejmech.2023.115670 ADMET 1
37515920 10.1016/j.ejmech.2023.115670 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine