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Compound Detail

CHEMBL2064479

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CC(=O)Nc1nc2ccc(-c3cc(C)c(O)c(C)c3)cn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064479
Phase Preclinical
Structure Type MOL
InChI Key SYCBEFBZYLLCNR-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
2.68
ALogP
5
HBA
2
HBD
79.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O2
MW 296.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.16

Activity Summary

IC50 4 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.7 5.7 1995.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.2 5.2 6309.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.9 4.9 12589.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.7 4.7 19952.6 1

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 = 1995.26 nM 5.7 Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay 22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 6309.57 nM 5.2 Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay 22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 12589.25 nM 4.9 Inhibition of PI3Kalpha by high throughput chemoproteomics binding assay 22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 19952.62 nM 4.7 Inhibition of PI3Kbeta by high throughput chemoproteomics binding assay 22819766

Literature References

PubMed DOI Target Context # Activities
22819766 10.1016/j.bmcl.2012.06.049 Unchecked 3
22819766 10.1016/j.bmcl.2012.06.049 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22819766 10.1016/j.bmcl.2012.06.049 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22819766 10.1016/j.bmcl.2012.06.049 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
22819766 10.1016/j.bmcl.2012.06.049 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1

Data from ChEMBL 36 via Core Engine