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Compound Detail

CHEMBL2205766

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CC(C)(C)NS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205766
Phase Preclinical
Structure Type MOL
InChI Key IVYWKCAOPCHVMX-UHFFFAOYSA-N
11
Targets
15
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
1.45
ALogP
7
HBA
2
HBD
115.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N6O2S
MW 346.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.76

Activity Summary

IC50 15 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.9 7.755 12.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.31 6.31 489.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform
CHEMBL3885617
 IC50 6.3 6.3 501.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.15 6.15 708.0 1
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma
CHEMBL1770034
 IC50 5.97 5.97 1071.5 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.61 5.61 2454.7 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 5.36 5.36 4365.2 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 5.23 5.23 5888.4 1
Casein kinase I isoform alpha
CHEMBL2793
 IC50 5.04 5.04 9120.1 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
 IC50 5.03 5.03 9332.5 1
Casein kinase I isoform gamma-1
CHEMBL2426
 IC50 5.02 5.02 9549.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5300.23 ng.hr.mL-1 Rattus norvegicus
CL 1.6 mL.min-1.kg-1 Macaca fascicularis
CL 0.31 mL.min-1.g-1 Rattus norvegicus
Cmax 10200.0 nM Mus musculus
Cmax 5900.0 nM Rattus norvegicus
Cmax 2500.0 nM Mus musculus
F 88.0 % Macaca fascicularis
F 81.0 % Rattus norvegicus
T1/2 6.1 hr Macaca fascicularis
T1/2 1.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 12.59 nM 7.9 Inhibition of PI3Kgamma by kinobeads assay 22726925
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 24.55 nM 7.61 Inhibition of PIK3Cg 22726925
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 489.78 nM 6.31 Inhibition of PIK3Cb 22726925
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform/gamma isoform IC50 = 501.19 nM 6.3 Inhibition of PI3Kgamma/delta by neutrophil migration assay 22726925
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 707.95 nM 6.15 Inhibition of PIK3Cd 22726925
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma IC50 = 1071.52 nM 5.97 Inhibition of PIP4K2C 22726925
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 2454.71 nM 5.61 Inhibition of PIK3Ca 22726925
Tyrosine-protein kinase JAK1 IC50 = 4365.16 nM 5.36 Inhibition of JAK1 22726925
AP2-associated protein kinase 1 IC50 = 5888.44 nM 5.23 Inhibition of AAK1 22726925
Casein kinase I isoform alpha IC50 = 9120.11 nM 5.04 Inhibition of CSNK1A1 22726925
Serine/threonine-protein kinase PAK 4 IC50 = 9332.54 nM 5.03 Inhibition of PAK4 22726925
Casein kinase I isoform gamma-1 IC50 = 9549.93 nM 5.02 Inhibition of CSNK1G1 22726925

Literature References

PubMed DOI Target Context # Activities
22726925 10.1016/j.bmcl.2012.05.090 Mus musculus 10
22726925 10.1016/j.bmcl.2012.05.090 Liver microsomes 6
22726925 10.1016/j.bmcl.2012.05.090 Cynomolgus monkey 3
22726925 10.1016/j.bmcl.2012.05.090 Mitogen-activated protein kinase 8 2
22726925 10.1016/j.bmcl.2012.05.090 Casein kinase II subunit alpha' 2
22726925 10.1016/j.bmcl.2012.05.090 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 2
22726925 10.1016/j.bmcl.2012.05.090 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
22726925 10.1016/j.bmcl.2012.05.090 Casein kinase II subunit alpha 2
22726925 10.1016/j.bmcl.2012.05.090 Unchecked 2
22726925 10.1016/j.bmcl.2012.05.090 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 2
22726925 10.1016/j.bmcl.2012.05.090 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22726925 10.1016/j.bmcl.2012.05.090 Serine/threonine-protein kinase ATR 1
22726925 10.1016/j.bmcl.2012.05.090 Casein kinase I isoform gamma-1 1
22726925 10.1016/j.bmcl.2012.05.090 Wee1-like protein kinase 1
22726925 10.1016/j.bmcl.2012.05.090 Tyrosine-protein kinase Yes 1
22726925 10.1016/j.bmcl.2012.05.090 Mitogen-activated protein kinase kinase kinase 20 1
22726925 10.1016/j.bmcl.2012.05.090 Phosphatidylinositol 4-kinase alpha 1
22726925 10.1016/j.bmcl.2012.05.090 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22726925 10.1016/j.bmcl.2012.05.090 Cytochrome P450 1A2 1
22726925 10.1016/j.bmcl.2012.05.090 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine