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Compound Detail

CHEMBL74926

PHENSERINE
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CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74926
Name PHENSERINE
Phase Preclinical
Structure Type MOL
InChI Key PBHFNBQPZCRWQP-QUCCMNQESA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.67
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O2
MW 337.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.38

Activity Summary

IC50 16 meas. best 7.92
EC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 7.92 7.92 11.9 1
Acetylcholinesterase
CHEMBL220
 IC50 7.68 7.3614 21.0 7
Acetylcholinesterase
CHEMBL220
 EC50 7.6 7.6 25.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 6.98 6.98 103.7 1
Acetylcholinesterase
CHEMBL4078
 IC50 6.46 6.46 350.0 1
Cholinesterase
CHEMBL1914
 IC50 5.89 5.7883 1300.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 11.9 nM 7.92 Inhibition of rat brain AChE by Ellman's method 20144867
Acetylcholinesterase IC50 = 21.0 nM 7.68 Inhibitory activity against Acetylcholinesterase in erythrocyte 2202827
Acetylcholinesterase IC50 = 22.0 nM 7.66 In vitro inhibition of human erythrocyte acetylcholinesterase. 11708910
Acetylcholinesterase IC50 = 22.0 nM 7.66 Inhibitory concentration against human erythrocyte Acetylcholinesterase 15715468
Acetylcholinesterase IC50 = 22.1 nM 7.66 Inhibition of human AChE by Ellmans test 20684567
Acetylcholinesterase IC50 = 24.0 nM 7.62 Inhibition of AChE (unknown origin) 35858523
Acetylcholinesterase EC50 = 25.0 nM 7.6 AChE inhibition: To address these issues, the present disclosure relates to the ... -
Acetylcholinesterase IC50 = 36.0 nM 7.44 Inhibitory activity against Acetylcholinesterase in cortex 2202827
Butyrylcholinesterase IC50 = 103.7 nM 6.98 Inhibition of rat plasma BChE by Ellman's method 20144867
Acetylcholinesterase IC50 = 350.0 nM 6.46 Inhibitory activity against Acetylcholinesterase in electric eel 2202827
Cholinesterase IC50 = 1300.0 nM 5.89 Inhibitory activity against Butyrylcholinesterase in plasma 2202827
Cholinesterase IC50 = 1560.0 nM 5.81 In vitro inhibition of human plasma butyrylcholinesterase. 11708910
Cholinesterase IC50 = 1560.0 nM 5.81 Inhibitory concentration against human plasma Butyrylcholinesterase 15715468
Acetylcholinesterase IC50 = 1560.0 nM 5.81 Inhibition of AChE (unknown origin) 34923430
Cholinesterase IC50 = 1560.0 nM 5.81 Inhibition of BuChE (unknown origin) 34923430
Cholinesterase IC50 = 1560.0 nM 5.81 Inhibition of BChE (unknown origin) 35858523
Cholinesterase IC50 = 2500.0 nM 5.6 Inhibitory activity against Butyrylcholinesterase in cortex 2202827

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
2202827 10.1021/jm00171a001 Acetylcholinesterase 3
2202827 10.1021/jm00171a001 Cholinesterase 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
20684567 10.1021/jm100573q Acetylcholinesterase 2
35858523 10.1016/j.ejmech.2022.114606 Cholinesterases; ACHE & BCHE 1
35858523 10.1016/j.ejmech.2022.114606 Cholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Acetylcholinesterase 1
34923430 10.1016/j.ejmech.2021.114044 Cholinesterase 1
34923430 10.1016/j.ejmech.2021.114044 Acetylcholinesterase 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
19850474 10.1016/j.bmcl.2009.09.086 Fatty-acid amide hydrolase 1 1
20144867 10.1016/j.bmcl.2010.01.097 Acetylcholinesterase and butyrylcholinesterase (AChE and BChE) 1
20144867 10.1016/j.bmcl.2010.01.097 Butyrylcholinesterase 1
20144867 10.1016/j.bmcl.2010.01.097 Acetylcholinesterase 1
15715468 10.1021/jm049309+ SK-N-SH 1
15715468 10.1021/jm049309+ Cholinesterase 1
15715468 10.1021/jm049309+ Acetylcholinesterase 1
11708910 10.1021/jm010080x Cholinesterase 1

Data from ChEMBL 36 via Core Engine