Compound Detail

CHEMBL3785311

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COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3785311
Phase	Preclinical
Structure Type	MOL
InChI Key	KAXNDTMKFONXJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.6

MW (Da)

4.76

ALogP

HBA

HBD

117.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.15	6.865	7.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.82	6.82	152.0	1
Hepatitis C virus CHEMBL379	IC50	6.2	6.2	630.0	1
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma CHEMBL1163120	IC50	6.0	6.0	1000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.98	5.98	1046.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	7.0	nM	8.15	Inhibition of GST-tagged recombinant human full length PI4K3beta expressed in in...	26885694
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	152.0	nM	6.82	Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed...	26885694
Hepatitis C virus	IC50	=	630.0	nM	6.2	Antiviral activity against HCV genotype 2a J6/JFH1 infected in human Huh7.5 cell...	26885694
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma	IC50	=	1000.0	nM	6.0	Inhibition of N-terminal GST-tagged recombinant human full length PI3KC2gamma ex...	26885694
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1046.0	nM	5.98	Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed...	26885694
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2000.0	nM	5.7	Inhibition of N-terminal histidine6-tagged recombinant human full length PI3Kalp...	26885694
Unchecked	IC50	=	2600.0	nM	5.58	Inhibition of N-terminal flag-tagged recombinant human full length PI4K3alpha ex...	26885694

PubMed	DOI	Target Context	# Activities
26885694	10.1021/acs.jmedchem.5b01311	Unchecked	4
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 3-kinase catalytic subunit type 3	2
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	Hepatitis C virus	1
26885694	10.1021/acs.jmedchem.5b01311	ADMET	1
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma	1
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 4-kinase type 2-alpha	1
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 4-kinase type 2-beta	1
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1

Data from ChEMBL 36 via Core Engine