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Compound Detail

CHEMBL2391916

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O=c1c2ccccc2sn1CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391916
Phase Preclinical
Structure Type MOL
InChI Key VUMUTUGUKRGYGW-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
3.31
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.70
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 C15H13NOS
MW 255.34
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.92

Activity Summary

IC50 7 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL3321
 IC50 7.47 6.8625 34.1 4
Monoacylglycerol lipase ABHD6
CHEMBL5010
 IC50 5.45 5.45 3580.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 5.03 5.03 9380.0 1
Caspase-3
CHEMBL2334
 IC50 4.73 4.73 18550.0 1

Pharmacokinetic Data

Parameter Value Units Species
Tmax 0.25 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 34.1 nM 7.47 Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylgl... 31714779
Monoglyceride lipase IC50 = 72.6 nM 7.14 Inhibition of recombinant rat MGL C208A mutant expressed in human HeLa cells usi... 31714779
Monoglyceride lipase IC50 = 242.9 nM 6.62 Inhibition of recombinant rat MGL C201A mutant expressed in human HeLa cells usi... 31714779
Monoglyceride lipase IC50 = 604.7 nM 6.22 Inhibition of recombinant rat MGL C201A/C208A mutant expressed in human HeLa cel... 31714779
Monoacylglycerol lipase ABHD6 IC50 = 3580.0 nM 5.45 Inhibition of mouse ABHD6 expressed in HEK293 cells using 2-AG as substrate 31714779
Fatty-acid amide hydrolase 1 IC50 = 9380.0 nM 5.03 Inhibition of FAAH in rat brain homogenates using [3H]anandamide as substrate me... 31714779
Caspase-3 IC50 = 18550.0 nM 4.73 Inhibition of recombinant human caspase-3 using Ac-LDEVD-AMC as substrate assess... 23632366

Literature References

PubMed DOI Target Context # Activities
27073054 10.1016/j.bmc.2016.03.060 Staphylococcus aureus 28
31714779 10.1021/acs.jmedchem.9b01679 Monoglyceride lipase 10
31714779 10.1021/acs.jmedchem.9b01679 No relevant target 8
31714779 10.1021/acs.jmedchem.9b01679 Transient receptor potential cation channel subfamily A member 1 6
31714779 10.1021/acs.jmedchem.9b01679 Transient receptor potential cation channel subfamily V member 1 6
31714779 10.1021/acs.jmedchem.9b01679 Cannabinoid receptor 2 3
31714779 10.1021/acs.jmedchem.9b01679 Cannabinoid receptor 1 3
31714779 10.1021/acs.jmedchem.9b01679 ADMET 3
31714779 10.1021/acs.jmedchem.9b01679 N2a 2
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecalis 2
27073054 10.1016/j.bmc.2016.03.060 Enterococcus 1
27073054 10.1016/j.bmc.2016.03.060 Listeria monocytogenes 1
27073054 10.1016/j.bmc.2016.03.060 Mycolicibacterium smegmatis 1
27073054 10.1016/j.bmc.2016.03.060 NON-PROTEIN TARGET 1
23632366 10.1016/j.bmc.2013.03.075 Caspase-3 1
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecium 1
31714779 10.1021/acs.jmedchem.9b01679 Diacylglycerol lipase-alpha 1
31714779 10.1021/acs.jmedchem.9b01679 Fatty-acid amide hydrolase 1 1
31714779 10.1021/acs.jmedchem.9b01679 Monoacylglycerol lipase ABHD6 1
31714779 10.1021/acs.jmedchem.9b01679 Unchecked 1

Data from ChEMBL 36 via Core Engine