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Compound Detail

CHEMBL4860779

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FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCCCC5)n4c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860779
Phase Preclinical
Structure Type MOL
InChI Key GCHBEJBYMQHZEM-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
5.62
ALogP
5
HBA
0
HBD
56.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F2N5
MW 391.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.18

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 7.92 7.57 12.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.44 7.44 36.0 1
ATR/ATRIP
CHEMBL4106138
 IC50 6.85 6.85 141.0 1
Unchecked
CHEMBL612545
 IC50 6.76 6.76 174.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 6.38 6.38 415.0 1
Serine-protein kinase ATM
CHEMBL3797
 IC50 5.71 5.71 1940.0 1
Alpha-1-antitrypsin-related protein
CHEMBL4879431
 IC50 5.54 5.54 2890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA-dependent protein kinase catalytic subunit IC50 = 12.0 nM 7.92 Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as s... 34428039
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 36.0 nM 7.44 Inhibition of PI3Kbeta (unknown origin) using PI(4,5)P2 as substrate incubated f... 34428039
DNA-dependent protein kinase catalytic subunit IC50 = 60.0 nM 7.22 Inhibition of DNA-PK in human HT-144 cells assessed as reduction in gammaH2AX ph... 34428039
ATR/ATRIP IC50 = 141.0 nM 6.85 Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full ... 34428039
Unchecked IC50 = 174.0 nM 6.76 Inhibition of PI3K in human MCF7 cells assessed as reduction in phosphorylation ... 34428039
Serine/threonine-protein kinase mTOR IC50 = 415.0 nM 6.38 Inhibition of mTOR (unknown origin) using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI-ami... 34428039
Serine-protein kinase ATM IC50 = 1940.0 nM 5.71 Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6... 34428039
Alpha-1-antitrypsin-related protein IC50 = 2890.0 nM 5.54 Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phospho... 34428039

Literature References

PubMed DOI Target Context # Activities
34428039 10.1021/acs.jmedchem.1c00762 DNA-dependent protein kinase catalytic subunit 2
34428039 10.1021/acs.jmedchem.1c00762 ATR/ATRIP 1
34428039 10.1021/acs.jmedchem.1c00762 Serine-protein kinase ATM 1
34428039 10.1021/acs.jmedchem.1c00762 Serine/threonine-protein kinase mTOR 1
34428039 10.1021/acs.jmedchem.1c00762 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
34428039 10.1021/acs.jmedchem.1c00762 Unchecked 1
34428039 10.1021/acs.jmedchem.1c00762 Alpha-1-antitrypsin-related protein 1

Data from ChEMBL 36 via Core Engine