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Compound Detail

CHEMBL129108

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c1ccc2c(NCCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129108
Phase Preclinical
Structure Type MOL
InChI Key COEYCPFFRLYNSC-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

523.8
MW (Da)
9.09
ALogP
4
HBA
1
HBD
37.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H41N3S
MW 523.79
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.65

Activity Summary

Ki 10 meas. best 9.4
IC50 1 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Butyrylcholinesterase
CHEMBL5077
 Ki 9.4 9.4 0.4 2
Cholinesterase
CHEMBL1914
 IC50 9.11 9.11 0.8 1
Cholinesterase
CHEMBL1914
 Ki 8.78 8.78 1.6 3
Acetylcholinesterase
CHEMBL220
 Ki 7.55 7.55 27.9 3
Acetylcholinesterase
CHEMBL4768
 Ki 6.6 6.6 250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Butyrylcholinesterase Ki = 0.4 nM 9.4 Inhibition of Equine Butyrylcholinesterase 12502352
Butyrylcholinesterase Ki = 0.4 nM 9.4 Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE) 15771436
Cholinesterase IC50 = 0.77 nM 9.11 Inhibitory concentration against human butyrylcholinesterase 15771436
Cholinesterase Ki = 1.65 nM 8.78 Inhibition of human recombinant BChE 18786825
Cholinesterase Ki = 1.65 nM 8.78 Inhibition of human recombinant BuChE 18479118
Cholinesterase Ki = 1.65 nM 8.78 Inhibition of human butyrylcholine esterase 24900626
Acetylcholinesterase Ki = 27.9 nM 7.55 Inhibition of human recombinant AChE 18786825
Acetylcholinesterase Ki = 27.95 nM 7.55 Inhibition of human recombinant AChE 18479118
Acetylcholinesterase Ki = 28.0 nM 7.55 Inhibition of human acetylcholine esterase 24900626
Acetylcholinesterase Ki = 250.0 nM 6.6 Inhibition of fetal Bovine serum AChE 12502352
Acetylcholinesterase Ki = 250.0 nM 6.6 Dissociation constant for inhibition of fetal bovine serum Acetylcholinesterase 15771436

Literature References

PubMed DOI Target Context # Activities
24900626 10.1021/ml4002908 Acetylcholinesterase 2
12502352 10.1021/jm0255668 Acetylcholinesterase 1
12502352 10.1021/jm0255668 Butyrylcholinesterase 1
15771436 10.1021/jm049510k Acetylcholinesterase 1
15771436 10.1021/jm049510k Butyrylcholinesterase 1
15771436 10.1021/jm049510k Unchecked 1
15771436 10.1021/jm049510k Cholinesterase 1
18786825 10.1016/j.bmcl.2008.08.076 Acetylcholinesterase 1
18786825 10.1016/j.bmcl.2008.08.076 Cholinesterase 1
18479118 10.1021/jm701253t Acetylcholinesterase 1
18479118 10.1021/jm701253t Cholinesterase 1
18479118 10.1021/jm701253t Unchecked 1
24900626 10.1021/ml4002908 Amyloid-beta precursor protein 1
24900626 10.1021/ml4002908 Unchecked 1
24900626 10.1021/ml4002908 Cholinesterase 1

Data from ChEMBL 36 via Core Engine