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

CHEMBL1213082

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
Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213082
Phase Preclinical
Structure Type MOL
InChI Key GNWHRHGTIBRNSM-UHFFFAOYSA-N
5
Targets
27
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
2.77
ALogP
8
HBA
1
HBD
104.5
PSA (Ų)
0.50
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 C22H19N7O
MW 397.44
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

IC50 24 meas. best 7.89
Ki 3 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 7.9 7.8 12.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.89 6.916 13.0 10
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 7.7 7.7 20.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 6.89 6.89 130.0 1
HL-60
CHEMBL383
 IC50 6.0 6.0 1000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 4.8 4.46 16000.0 4
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.54 4.332 29000.0 5

Pharmacokinetic Data

Parameter Value Units Species
CL 10.96 uL.min-1.(10^6cells)-1 Homo sapiens
CL 23.99 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha Ki = 12.59 nM 7.9 Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delt... 28489362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 13.0 nM 7.89 Inhibition of PI3K delta (unknown origin) 37285219
PI3-kinase p110-delta/p85-alpha Ki = 19.95 nM 7.7 Inhibition of human recombinant full length N-terminal His6-tagged PI3K p110delt... 28489362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 20.0 nM 7.7 Inhibition of p110delta 15975507
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 25.12 nM 7.6 Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 a... 28489362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 50.12 nM 7.3 Inhibition of PI3Kdelta in human PBMC assessed as reduction in anti-human CD28 a... 28489362
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 130.0 nM 6.89 Inhibition of PI3K-delta (unknown origin) expressed in baculovirus infected Sf9 ... 29486969
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 130.0 nM 6.89 Inhibition of p110delta 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 130.0 nM 6.89 Inhibition of PI3Kdelta in presence of 10 uM ATP 22924688
PI3-kinase p110-delta/p85-alpha IC50 = 130.0 nM 6.89 Inhibition of full length recombinant human N-terminal His6-tagged PI3K p110delt... 28105286
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 160.0 nM 6.8 Inhibition of PI3K-delta (unknown origin) by cell free biochemical assay 29486969
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 500.0 nM 6.3 Inhibition of PI3Kdelta (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 500.0 nM 6.3 Inhibition of p110 delta (unknown origin) 20729870
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 500.0 nM 6.3 Inhibition of PI3Kdelta in presence of 200 uM ATP 22924688
HL-60 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HL60 cells after 24 to 48 hrs by MTT as... 29486969
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 16000.0 nM 4.8 Inhibition of p110beta 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 16000.0 nM 4.8 Inhibition of PI3Kbeta in presence of 10 uM ATP 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 29000.0 nM 4.54 Inhibition of PI3Kgamma (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 29000.0 nM 4.54 Inhibition of p110 gamma (unknown origin) 20729870
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 61000.0 nM 4.21 Inhibition of p110gamma 20081827

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 ADMET 5
22924688 10.1021/jm300847w Unchecked 3
29486969 10.1016/j.bmcl.2018.02.032 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
28489362 10.1021/acs.jmedchem.7b00247 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
28489362 10.1021/acs.jmedchem.7b00247 PI3-kinase p110-delta/p85-alpha 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
20729870 10.1038/aps.2010.150 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 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
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha 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
15975507 10.1016/j.chembiol.2005.04.011 Unchecked 1
15975507 10.1016/j.chembiol.2005.04.011 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine