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Compound Detail

CHEMBL3763392

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O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3oc3ccccc34)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763392
Phase Preclinical
Structure Type MOL
InChI Key HWOSBFKYMJKNAF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
4.59
ALogP
6
HBA
0
HBD
68.7
PSA (Ų)
0.43
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 C24H18N2O4
MW 398.42
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.60

Activity Summary

IC50 3 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.57 6.57 269.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.16 5.16 6900.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 269.0 nM 6.57 Inhibition of human DNA-PK using EPPLSQEAFADLWKK as substrate by HTRF assay 26854431
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6900.0 nM 5.16 Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins by kinase-glo lumi... 26854431
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 12000.0 nM 4.92 Inhibition of PI3Kdelta (unknown origin) incubated for 60 mins by kinase-glo lum... 26854431

Literature References

PubMed DOI Target Context # Activities
26854431 10.1016/j.ejmech.2016.01.042 NON-PROTEIN TARGET 31
26854431 10.1016/j.ejmech.2016.01.042 EKVX 1
26854431 10.1016/j.ejmech.2016.01.042 MDA-MB-468 1
26854431 10.1016/j.ejmech.2016.01.042 Malme-3M 1
26854431 10.1016/j.ejmech.2016.01.042 U-251 1
26854431 10.1016/j.ejmech.2016.01.042 KM12 1
26854431 10.1016/j.ejmech.2016.01.042 HT-29 1
26854431 10.1016/j.ejmech.2016.01.042 NCI-H522 1
26854431 10.1016/j.ejmech.2016.01.042 NCI-H460 1
26854431 10.1016/j.ejmech.2016.01.042 NCI-H322M 1
26854431 10.1016/j.ejmech.2016.01.042 NCI-H23 1
26854431 10.1016/j.ejmech.2016.01.042 NCI-H226 1
26854431 10.1016/j.ejmech.2016.01.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
26854431 10.1016/j.ejmech.2016.01.042 A549 1
26854431 10.1016/j.ejmech.2016.01.042 SR 1
26854431 10.1016/j.ejmech.2016.01.042 K562 1
26854431 10.1016/j.ejmech.2016.01.042 CCRF-CEM 1
26854431 10.1016/j.ejmech.2016.01.042 DNA-dependent protein kinase catalytic subunit 1
26854431 10.1016/j.ejmech.2016.01.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
26854431 10.1016/j.ejmech.2016.01.042 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine