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Compound Detail

CHEMBL129837

4-ISOPROPYLPHENSERINE
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CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129837
Name 4-ISOPROPYLPHENSERINE
Phase Preclinical
Structure Type MOL
InChI Key NKJRRVBTMYRXRB-GGAORHGYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.79
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O2
MW 379.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.28

Activity Summary

IC50 13 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 7.3 7.3 50.0 5
Acetylcholinesterase
CHEMBL220
 IC50 7.3 6.4567 50.0 6
Cholinesterase
CHEMBL2528
 IC50 6.62 6.62 240.0 1
Acetylcholinesterase
CHEMBL3198
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 50.0 nM 7.3 In vitro inhibition of human plasma butyrylcholinesterase. 11708910
Cholinesterase IC50 = 50.0 nM 7.3 Anticholinesterase activity against human plasma BChE 16570913
Cholinesterase IC50 = 50.0 nM 7.3 Inhibition of recombinant human BChE by Ellman method 25226236
Acetylcholinesterase IC50 = 50.0 nM 7.3 Inhibition of AChE (unknown origin) 34923430
Cholinesterase IC50 = 50.0 nM 7.3 Inhibition of BuChE (unknown origin) 34923430
Cholinesterase IC50 = 50.0 nM 7.3 Inhibition of BChE (unknown origin) 35858523
Acetylcholinesterase IC50 = 110.0 nM 6.96 Inhibition of human AChE by Ellmans test 20684567
Cholinesterase IC50 = 240.0 nM 6.62 Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric meth... 20137934
Acetylcholinesterase IC50 = 760.0 nM 6.12 In vitro inhibition of human erythrocyte acetylcholinesterase. 11708910
Acetylcholinesterase IC50 = 760.0 nM 6.12 Anticholinesterase activity against human erythrocyte AChE 16570913
Acetylcholinesterase IC50 = 750.0 nM 6.12 Inhibition of AChE (unknown origin) 25226236
Acetylcholinesterase IC50 = 758.0 nM 6.12 Inhibition of AChE (unknown origin) 35858523
Acetylcholinesterase IC50 = 8400.0 nM 5.08 Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric meth... 20137934

Literature References

PubMed DOI Target Context # Activities
20684567 10.1021/jm100573q Acetylcholinesterase 2
11708910 10.1021/jm010080x Acetylcholinesterase 1
11708910 10.1021/jm010080x Cholinesterase 1
16570913 10.1021/jm050578p Acetylcholinesterase 1
16570913 10.1021/jm050578p Cholinesterase 1
16570913 10.1021/jm050578p Cholinesterases; ACHE & BCHE 1
20137934 10.1016/j.bmcl.2010.01.057 Acetylcholinesterase 1
20137934 10.1016/j.bmcl.2010.01.057 Cholinesterase 1
20137934 10.1016/j.bmcl.2010.01.057 Unchecked 1
25226236 10.1021/jm501195e Cholinesterase 1
25226236 10.1021/jm501195e Acetylcholinesterase 1
34923430 10.1016/j.ejmech.2021.114044 Acetylcholinesterase 1
34923430 10.1016/j.ejmech.2021.114044 Cholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Acetylcholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Cholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Cholinesterases; ACHE & BCHE 1

Data from ChEMBL 36 via Core Engine