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Compound Detail

CHEMBL3318318

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O=C(Cn1nnc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3318318
Phase Preclinical
Structure Type MOL
InChI Key BBSLAQYFSFJLDI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
4.35
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N5OS
MW 385.45
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -2.60

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 10.0 nM 8.0 Inhibition of human MAGL using 4-Nitrophenylacetate substrate incubated for 15 m... 25011912

Literature References

PubMed DOI Target Context # Activities
25011912 10.1016/j.bmcl.2014.06.029 Monoglyceride lipase 7
27267002 10.1016/j.ejmech.2016.05.038 EKVX 1
27267002 10.1016/j.ejmech.2016.05.038 MDA-MB-468 1
27267002 10.1016/j.ejmech.2016.05.038 HCC 2998 1
27267002 10.1016/j.ejmech.2016.05.038 COLO 205 1
27267002 10.1016/j.ejmech.2016.05.038 NCI-H522 1
27267002 10.1016/j.ejmech.2016.05.038 NCI-H460 1
27267002 10.1016/j.ejmech.2016.05.038 NCI-H322M 1
27267002 10.1016/j.ejmech.2016.05.038 NCI-H23 1
27267002 10.1016/j.ejmech.2016.05.038 NCI-H226 1
27267002 10.1016/j.ejmech.2016.05.038 HOP-92 1
27267002 10.1016/j.ejmech.2016.05.038 HOP-62 1
27267002 10.1016/j.ejmech.2016.05.038 A549 1
27267002 10.1016/j.ejmech.2016.05.038 SR 1
27267002 10.1016/j.ejmech.2016.05.038 RPMI-8226 1
27267002 10.1016/j.ejmech.2016.05.038 MOLT-4 1
27267002 10.1016/j.ejmech.2016.05.038 K562 1
27267002 10.1016/j.ejmech.2016.05.038 HL-60(TB) 1
27267002 10.1016/j.ejmech.2016.05.038 CCRF-CEM 1
25011912 10.1016/j.bmcl.2014.06.029 No relevant target 1

Data from ChEMBL 36 via Core Engine