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Compound Detail

CHEMBL5416845

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CN(C)CCCN1C(=O)CSC1c1ccc(F)cc1F.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416845
Phase Preclinical
Structure Type MOL
InChI Key BFHYZZSQQJEUPU-UHFFFAOYSA-N
Parent Compound CHEMBL5499153
Active Moiety CHEMBL5499153
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
2.49
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19ClF2N2OS
MW 336.84
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.55

Activity Summary

IC50 6 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2700.0 1
Acetylcholinesterase
CHEMBL2046266
 IC50 5.4 5.38 3981.1 2
Acetylcholinesterase
CHEMBL220
 IC50 4.02 4.01 95000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of recombinant Aedes aegypti AchE1 using acetylthiocholine iodide as ... 37094110
Acetylcholinesterase IC50 = 3981.07 nM 5.4 Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... 37094110
Acetylcholinesterase IC50 = 4400.0 nM 5.36 Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... 37094110
Acetylcholinesterase IC50 = 95000.0 nM 4.02 Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate... 37094110
Acetylcholinesterase IC50 = 100000.0 nM 4.0 Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate... 37094110

Literature References

PubMed DOI Target Context # Activities
37094110 10.1021/acs.jmedchem.3c00234 Acetylcholinesterase 4
37094110 10.1021/acs.jmedchem.3c00234 Unchecked 3

Data from ChEMBL 36 via Core Engine