Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1241857

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1OC)N=C(NC(=O)c1cccnc1)N1CCN=C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1241857
Phase Preclinical
Structure Type MOL
InChI Key ZJAVHOMVDCMAMF-UHFFFAOYSA-N
11
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
1.59
ALogP
7
HBA
1
HBD
88.4
PSA (Ų)
0.91
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 C18H17N5O3
MW 351.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.77

Activity Summary

IC50 20 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 7.96 7.96 11.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.96 7.96 11.0 3
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 7.89 7.89 13.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.75 7.25 18.0 2
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha
CHEMBL1075102
 IC50 7.33 7.2567 47.0 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.24 7.24 58.0 2
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 IC50 7.19 7.19 64.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.46 6.46 350.0 2
TT
CHEMBL2366083
 IC50 6.1 6.1 800.0 1
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 6.08 6.08 830.0 1
Unchecked
CHEMBL612545
 IC50 6.08 6.08 830.0 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 alpha isoform IC50 = 11.0 nM 7.96 Inhibition of PI3Kalpha (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 11.0 nM 7.96 Inhibition of human PI3KCalpha by non-radiometric ADP-Glo assay 25589915
PI3-kinase p110-alpha/p85-alpha IC50 = 11.0 nM 7.96 Inhibition of PI3Kalpha/p85alpha (unknown origin) using phosphatidylinositol and... 27644332
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 11.0 nM 7.96 Inhibition of PI3Kalpha in presence of 10 uM ATP 22924688
DNA-dependent protein kinase catalytic subunit IC50 = 13.0 nM 7.89 Inhibition of human DNA-PK by non-radiometric ADP-Glo assay 25589915
DNA-dependent protein kinase catalytic subunit IC50 = 13.0 nM 7.89 Inhibition of DNA-PK (unknown origin) 27644332
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 18.0 nM 7.75 Inhibition of PI3Kgamma in presence of 10 uM ATP 22924688
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha IC50 = 47.0 nM 7.33 Inhibition of human PI3KC2alpha by non-radiometric ADP-Glo assay 25589915
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha IC50 = 47.0 nM 7.33 Inhibition of PI3KC2alpha (unknown origin) expressed in HEK293 cells using phosp... 27644332
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 58.0 nM 7.24 Inhibition of PI3Kdelta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 58.0 nM 7.24 Inhibition of PI3Kdelta in presence of 10 uM ATP 22924688
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta IC50 = 64.0 nM 7.19 Inhibition of human PI3KC2beta by non-radiometric ADP-Glo assay 25589915
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta IC50 = 64.0 nM 7.19 Inhibition of PI3KC2beta (unknown origin) expressed in HEK293 cells using phosph... 27644332
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha IC50 = 78.0 nM 7.11 Inhibition of EE-tagged PI3KC2alpha (unknown origin) transfected in HEK293 cells... 37819647
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 180.0 nM 6.75 Inhibition of PI3Kgamma (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 350.0 nM 6.46 Inhibition of PI3Kbeta in presence of 10 uM ATP 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 350.0 nM 6.46 Inhibition of PI3Kbeta (unknown origin) -
TT IC50 = 800.0 nM 6.1 Antiproliferative activity against human TT cells after 13 days by fluorescence ... 18849971
Unchecked IC50 = 830.0 nM 6.08 Inhibition of human class 3 PI3K by non-radiometric ADP-Glo assay 25589915
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 830.0 nM 6.08 Inhibition of full length human recombinant VPS34 (unknown origin) using phospha... 27644332

Literature References

PubMed DOI Target Context # Activities
18849971 10.1038/nchembio.117 NON-PROTEIN TARGET 4
18849971 10.1038/nchembio.117 K562 4
18849971 10.1038/nchembio.117 Ribosomal protein S6 kinase beta-1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18849971 10.1038/nchembio.117 RAC-alpha serine/threonine-protein kinase 2
18849971 10.1038/nchembio.117 Molecular identity unknown 2
18849971 10.1038/nchembio.117 Unchecked 2
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
37819647 10.1021/acs.jmedchem.3c01319 Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha 1
25589915 10.1021/ml500354e Phosphatidylinositol 3-kinase C2 domain-containing subunit gamma 1
25589915 10.1021/ml500354e Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha 1
25589915 10.1021/ml500354e Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
18849971 10.1038/nchembio.117 TT 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine