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Compound Detail

CHEMBL5596626

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Cn1c(=O)n(C(C)(C)C#N)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5596626
Phase Preclinical
Structure Type MOL
InChI Key KGAAOKXUCALAPY-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
4.36
ALogP
6
HBA
0
HBD
76.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N5O
MW 393.45
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.4 8.4 4.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 8.3 8.3 5.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 8.3 8.3 5.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.15 8.15 7.0 1
Serine-protein kinase ATM
CHEMBL3797
 IC50 8.15 8.15 7.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 7.7 7.7 20.0 1
Alpha-1-antitrypsin-related protein
CHEMBL4879431
 IC50 7.7 7.7 20.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.12 7.12 75.0 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 = 4.0 nM 8.4 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 39149790
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5.0 nM 8.3 Inhibition of PI3Kgamma (unknown origin) 39149790
DNA-dependent protein kinase catalytic subunit IC50 = 5.0 nM 8.3 Inhibition of DNA-PK (unknown origin) 39149790
Serine-protein kinase ATM IC50 = 7.0 nM 8.15 Inhibition of ATM (unknown origin) 39149790
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 7.0 nM 8.15 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated fo... 39149790
Serine/threonine-protein kinase mTOR IC50 = 20.0 nM 7.7 Inhibition of mTOR (unknown origin) 39149790
Alpha-1-antitrypsin-related protein IC50 = 20.0 nM 7.7 Inhibition of ATR (unknown origin) 39149790
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 75.0 nM 7.12 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured for 1 h... 39149790

Literature References

PubMed DOI Target Context # Activities
39149790 10.1021/acs.jmedchem.4c01064 Serine-protein kinase ATM 1
39149790 10.1021/acs.jmedchem.4c01064 Serine/threonine-protein kinase mTOR 1
39149790 10.1021/acs.jmedchem.4c01064 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
39149790 10.1021/acs.jmedchem.4c01064 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
39149790 10.1021/acs.jmedchem.4c01064 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
39149790 10.1021/acs.jmedchem.4c01064 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
39149790 10.1021/acs.jmedchem.4c01064 Alpha-1-antitrypsin-related protein 1
39149790 10.1021/acs.jmedchem.4c01064 DNA-dependent protein kinase catalytic subunit 1

Data from ChEMBL 36 via Core Engine