Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3787054

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)Nc3ccc(F)cc3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787054
Phase Preclinical
Structure Type MOL
InChI Key NSZMXUXTPZEXIU-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
4.67
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.60
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 C18H15ClFN3O3S2
MW 439.92
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.39

Activity Summary

IC50 5 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.64 7.64 23.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.54 7.54 29.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.51 7.51 31.0 1
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 6.61 6.61 245.4 1
Hepatitis C virus
CHEMBL379
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 23.0 nM 7.64 Inhibition of GST-tagged recombinant human full length PI4K3beta expressed in in... 26885694
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 29.0 nM 7.54 Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed... 26885694
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 31.0 nM 7.51 Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed... 26885694
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 245.4 nM 6.61 Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculo... 26885694
Hepatitis C virus IC50 = 5900.0 nM 5.23 Antiviral activity against HCV genotype 2a J6/JFH1 infected in human Huh7.5 cell... 26885694

Literature References

PubMed DOI Target Context # Activities
26885694 10.1021/acs.jmedchem.5b01311 Unchecked 1
26885694 10.1021/acs.jmedchem.5b01311 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
26885694 10.1021/acs.jmedchem.5b01311 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26885694 10.1021/acs.jmedchem.5b01311 Phosphatidylinositol 3-kinase catalytic subunit type 3 1
26885694 10.1021/acs.jmedchem.5b01311 Hepatitis C virus 1
26885694 10.1021/acs.jmedchem.5b01311 ADMET 1

Data from ChEMBL 36 via Core Engine