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Compound Detail

CHEMBL3787634

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CC(=O)Nc1nc(C)c(-c2ccc(Br)c(S(=O)(=O)NCCO)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787634
Phase Preclinical
Structure Type MOL
InChI Key RYCGEXLWAPGHHN-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

434.3
MW (Da)
2.11
ALogP
6
HBA
3
HBD
108.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16BrN3O4S2
MW 434.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.87

Activity Summary

IC50 5 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.28 8.28 5.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.68 7.68 21.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.48 7.48 33.0 1
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 6.84 6.84 146.0 1
Hepatitis C virus
CHEMBL379
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.3 nM 8.28 Inhibition of GST-tagged recombinant human full length PI4K3beta expressed in in... 26885694
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 21.0 nM 7.68 Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed... 26885694
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 33.0 nM 7.48 Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed... 26885694
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 146.0 nM 6.84 Inhibition of GST-tagged recombinant human full length VPS34 expressed in baculo... 26885694
Hepatitis C virus IC50 = 3000.0 nM 5.52 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