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Compound Detail

CHEMBL244559

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Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244559
Phase Preclinical
Structure Type MOL
InChI Key UOORQSPLBHUQDQ-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

254.2
MW (Da)
0.96
ALogP
7
HBA
3
HBD
123.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10N6O
MW 254.25
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.34

Activity Summary

IC50 9 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.4 7.15 39.9 2
HeLa
CHEMBL399
 IC50 6.82 6.82 150.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.78 6.78 165.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.67 6.67 215.0 1
A549
CHEMBL392
 IC50 6.31 6.31 490.0 1
HepG2
CHEMBL395
 IC50 6.09 6.09 820.0 1
MCF7
CHEMBL387
 IC50 5.99 5.99 1030.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.83 5.83 1475.0 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 = 39.9 nM 7.4 Inhibition of recombinant PI3Kgamma 17685602
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 127.0 nM 6.9 Inhibition of human PI3Kgamma -
HeLa IC50 = 150.0 nM 6.82 Anticancer activity against human HeLa cells by MTT assay -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 165.0 nM 6.78 Inhibition of human PI3Kalpha -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 215.0 nM 6.67 Inhibition of human PI3Kbeta -
A549 IC50 = 490.0 nM 6.31 Anticancer activity against human A549 cells by MTT assay -
HepG2 IC50 = 820.0 nM 6.09 Anticancer activity against human HepG2 cells by MTT assay -
MCF7 IC50 = 1030.0 nM 5.99 Anticancer activity against human MCF7 cells by MTT assay -
Histone deacetylase 6 IC50 = 1475.0 nM 5.83 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
17685602 10.1021/jm051056c Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
- 10.1039/C3MD00301A MCF7 1
- 10.1039/C3MD00301A A549 1
- 10.1039/C3MD00301A HeLa 1
- 10.1039/C3MD00301A HepG2 1
- 10.1039/C3MD00301A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
- 10.1039/C3MD00301A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
- 10.1039/C3MD00301A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1

Data from ChEMBL 36 via Core Engine