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Compound Detail

CHEMBL104468

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O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104468
Phase Preclinical
Structure Type MOL
InChI Key KKTZALUTXUZPSN-UHFFFAOYSA-N
5
Targets
17
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

281.3
MW (Da)
2.78
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.64
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 C17H15NO3
MW 281.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.28

Activity Summary

IC50 17 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.64 6.625 230.0 8
Unchecked
CHEMBL612545
 IC50 6.64 5.93 230.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.19 5.19 6400.0 3
Phosphatidylinositol 3-kinase regulatory subunit alpha
CHEMBL2506
 IC50 4.89 4.89 13000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 4.89 4.89 13000.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 0.108 L/hr Mus musculus
F 20.0 % Mus musculus
F 15.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 230.0 nM 6.64 Inhibition of DNA dependent protein kinase isolated from HeLa cells 15658870
DNA-dependent protein kinase catalytic subunit IC50 = 230.0 nM 6.64 Inhibitory activity against DNA-dependent protein kinase (DNA-PK) 15546735
DNA-dependent protein kinase catalytic subunit IC50 = 230.0 nM 6.64 Inhibitory activity against DNA-dependent protein kinase receptor 16302822
DNA-dependent protein kinase catalytic subunit IC50 = 230.0 nM 6.64 Inhibition of DNA-PK 18077363
Unchecked IC50 = 230.0 nM 6.64 Inhibition of DNA-PK isolated from human HeLa cell extract assessed as reduction... 21080722
DNA-dependent protein kinase catalytic subunit IC50 = 230.0 nM 6.64 Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay 21413798
DNA-dependent protein kinase catalytic subunit IC50 = 230.0 nM 6.64 Inhibition of DNA-PK purified from human HeLa nuclear extracts 25387153
DNA-dependent protein kinase catalytic subunit IC50 = 230.0 nM 6.64 In vitro inhibition of DNA-dependent protein kinase(DNA-PK) from HeLa (human car... 12941339
DNA-dependent protein kinase catalytic subunit IC50 = 300.0 nM 6.52 Inhibition of DNA-PK 21664823
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of Phoshoinositol 3 kinase 11294389
Serine/threonine-protein kinase mTOR IC50 = 6400.0 nM 5.19 Inhibition of mTOR protein isolated from HeLa cells 15658870
Serine/threonine-protein kinase mTOR IC50 = 6400.0 nM 5.19 Inhibition of Mammalian target of Rapamycin mTOR 15546735
Serine/threonine-protein kinase mTOR IC50 = 6400.0 nM 5.19 Inhibition of mTOR by radiometric phosphate incorporation assay 21413798
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 13000.0 nM 4.89 Inhibition of Phosphatidylinositol 3-kinase 15658870
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 13000.0 nM 4.89 Inhibition of Phosphatidylinositol 3-kinase p110 alpha subunit 15546735
Phosphatidylinositol 3-kinase regulatory subunit alpha IC50 = 13000.0 nM 4.89 Inhibition of PI3K 18077363
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 13000.0 nM 4.89 Inhibition of PI3K p110alpha (unknown origin) 25387153

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 8
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
18077363 10.1073/pnas.0708800104 Mus musculus 3
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Ephrin type-A receptor 5 2
23398362 10.1042/bj20121418 Cyclin-dependent kinase 2/cyclin E 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase 4 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase Fyn 2
23398362 10.1042/bj20121418 Dual specificity mitogen-activated protein kinase kinase 1 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase NLK 2
23398362 10.1042/bj20121418 Casein kinase I isoform delta 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2

Data from ChEMBL 36 via Core Engine