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Compound Detail

CHEMBL2143829

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COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2143829
Phase Preclinical
Structure Type MOL
InChI Key ILBRKJBKDGCSCB-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
1.87
ALogP
9
HBA
1
HBD
113.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15N7O2
MW 349.35
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

IC50 11 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine-protein kinase ATM
CHEMBL3797
 IC50 7.89 6.8414 12.9 7
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.06 6.06 879.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.83 5.83 1490.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.34 5.34 4590.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.26 5.26 5440.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 52.5 mL.min-1.kg-1 Canis lupus familiaris
CL 6.1 mL.min-1.kg-1 Homo sapiens
CL 57.8 mL.min-1.kg-1 Rattus norvegicus
CL 61.7 mL.min-1.kg-1 Mus musculus
CL 160.0 ml/hr Mus musculus
Cmax 4000.0 nM Mus musculus
T1/2 48.0 hr -
T1/2 0.6 hr Canis lupus familiaris
T1/2 3.4 hr Homo sapiens
T1/2 0.8 hr Rattus norvegicus
T1/2 0.9 hr Mus musculus
T1/2 1.0 hr Mus musculus
Tmax 0.08333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine-protein kinase ATM IC50 = 12.9 nM 7.89 Inhibition of full length Flag-tagged ATM (unknown origin) using GST-p53(1 to 10... 33135887
Serine-protein kinase ATM IC50 = 20.0 nM 7.7 Inhibition of flag-tagged ATM (unknown origin) using p53 as substrate by ELISA 26632965
Serine-protein kinase ATM IC50 = 21.0 nM 7.68 Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins ... 27259031
Serine-protein kinase ATM IC50 = 370.0 nM 6.43 Competitive inhibition of ATM (unknown origin) measured by ATP-competitive bindi... 35231830
Serine-protein kinase ATM IC50 = 400.0 nM 6.4 Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence as... 26632965
Serine-protein kinase ATM IC50 = 480.0 nM 6.32 Inhibition of ATM in human MCF7 cells assessed as reduction in KAP1 phosphorylat... 30840447
DNA-dependent protein kinase catalytic subunit IC50 = 879.0 nM 6.06 Inhibition of DNAPK (unknown origin) using p53-based peptide substrate preincuba... 27259031
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 1490.0 nM 5.83 Inhibition of human recombinant PI3Kalpha using PIP2/ATP as substrate incubated ... 27259031
Serine-protein kinase ATM IC50 = 3420.0 nM 5.47 Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incub... 27259031
Serine/threonine-protein kinase mTOR IC50 = 4590.0 nM 5.34 Inhibition of C-terminal FLAG-tagged recombinant mTOR (1362 to 2549 residues) (u... 27259031
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 5440.0 nM 5.26 Inhibition of human recombinant PI3Kbeta using PIP2/ATP as substrate incubated f... 27259031

Literature References

PubMed DOI Target Context # Activities
26632965 10.1021/acs.jmedchem.5b01092 Mus musculus 8
26632965 10.1021/acs.jmedchem.5b01092 Liver microsome 6
26632965 10.1021/acs.jmedchem.5b01092 No relevant target 5
26632965 10.1021/acs.jmedchem.5b01092 Serine-protein kinase ATM 5
26632965 10.1021/acs.jmedchem.5b01092 Molecular identity unknown 4
26632965 10.1021/acs.jmedchem.5b01092 Plasma 3
26632965 10.1021/acs.jmedchem.5b01092 ADMET 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27259031 10.1021/acs.jmedchem.6b00519 Serine-protein kinase ATM 2
27259031 10.1021/acs.jmedchem.6b00519 ADMET 2
- 10.6019/EOS300108 HepG2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
27259031 10.1021/acs.jmedchem.6b00519 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27259031 10.1021/acs.jmedchem.6b00519 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
27259031 10.1021/acs.jmedchem.6b00519 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27259031 10.1021/acs.jmedchem.6b00519 DNA-dependent protein kinase catalytic subunit 1
27259031 10.1021/acs.jmedchem.6b00519 Serine/threonine-protein kinase mTOR 1
27259031 10.1021/acs.jmedchem.6b00519 No relevant target 1
27259031 10.1021/acs.jmedchem.6b00519 Serine/threonine-protein kinase ATR 1
26632965 10.1021/acs.jmedchem.5b01092 MCF7 1

Data from ChEMBL 36 via Core Engine