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Compound Detail

CHEMBL1340607

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COc1ccc(NC(S)=NCCN2CCC(C)CC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1340607
Phase Preclinical
Structure Type MOL
InChI Key LWULRPYIMPIYQD-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.9
MW (Da)
3.78
ALogP
3
HBA
2
HBD
36.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24ClN3OS
MW 341.91
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.51

Activity Summary

IC50 7 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.2 6.2 630.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 6.14 6.14 720.0 1
Acetylcholinesterase
CHEMBL2046266
 IC50 6.02 5.32 960.0 2
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 6.0 6.0 999.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.95 4.95 11200.0 1
Acetylcholinesterase
CHEMBL220
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 630.0 nM 6.2 Inhibition of recombinant full length Aedes aegypti AChE1 expressed in baculovir... 28433681
Dual specificity protein phosphatase 3 IC50 = 720.0 nM 6.14 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
Acetylcholinesterase IC50 = 960.0 nM 6.02 Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in bacul... 28433681
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 999.0 nM 6.0 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 11200.0 nM 4.95 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... -
Acetylcholinesterase IC50 = 12000.0 nM 4.92 Inhibition of recombinant human AChE expressed in HEK293F cells using acetylthio... 28433681
Acetylcholinesterase IC50 = 24000.0 nM 4.62 Inhibition of recombinant full length Anopheles gambiae AChE1 G122S mutant expre... 28433681

Literature References

PubMed DOI Target Context # Activities
28433681 10.1016/j.ejmech.2017.03.050 Acetylcholinesterase 5
28433681 10.1016/j.ejmech.2017.03.050 Unchecked 4

Data from ChEMBL 36 via Core Engine