Compound Detail

CHEMBL3786230

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786230
Phase	Preclinical
Structure Type	MOL
InChI Key	PLUYFBRIGUAKBR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.6

MW (Da)

4.62

ALogP

HBA

HBD

117.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.44	6.98	3.6	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.14	6.14	720.0	1
Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma CHEMBL1163120	IC50	6.0	6.0	1000.0	1
Hepatitis C virus CHEMBL379	IC50	5.89	5.89	1300.0	1
SARS-CoV-2 CHEMBL4303835	IC50	5.17	5.17	6760.8	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.0	5.0	10000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	4.7	4.7	20000.0	1

Parameter	Value	Units	Species
AUC	206.9	-	Chlorocebus sabaeus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3.6	nM	8.44	Inhibition of GST-tagged recombinant human full length PI4K3beta expressed in in...	26885694
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	720.0	nM	6.14	Inhibition of histidine-tagged recombinant human full length PI3Kdelta expressed...	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
Hepatitis C virus	IC50	=	1300.0	nM	5.89	Antiviral activity against HCV genotype 2a J6/JFH1 infected in human Huh7.5 cell...	26885694
Unchecked	IC50	=	3000.0	nM	5.52	Inhibition of N-terminal flag-tagged recombinant human full length PI4K3alpha ex...	26885694
SARS-CoV-2	IC50	=	6760.83	nM	5.17	IC50 for antiviral activity against SARS-CoV-2 in the Vero E6 cell line at 48 h ...	32353859
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	10000.0	nM	5.0	Inhibition of N-terminal histidine6-tagged recombinant human full length PI3Kalp...	26885694
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	20000.0	nM	4.7	Inhibition of histidine-tagged recombinant human full length PI3Kgamma expressed...	26885694

PubMed	DOI	Target Context	# Activities
26885694	10.1021/acs.jmedchem.5b01311	Unchecked	11
32353859	10.1038/s41586-020-2286-9	SARS-CoV-2	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 3-kinase catalytic subunit type 3	2
32353859	10.1038/s41586-020-2286-9	Vero C1008	2
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 4-kinase type 2-beta	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
32353859	10.1038/s41586-020-2286-9	ADMET	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
26885694	10.1021/acs.jmedchem.5b01311	Phosphatidylinositol 4-kinase type 2-alpha	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 3-kinase C2 domain-containing subunit gamma	1
26885694	10.1021/acs.jmedchem.5b01311	ADMET	1
26885694	10.1021/acs.jmedchem.5b01311	Hepatitis C virus	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 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine