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Compound Detail

CHEMBL1682297

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O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682297
Phase Preclinical
Structure Type MOL
InChI Key UXZATHOFDZQOMY-UHFFFAOYSA-N
4
Targets
21
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

439.4
MW (Da)
5.21
ALogP
6
HBA
3
HBD
100.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F3N5O2
MW 439.40
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

IC50 20 meas. best 8.05
EC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 8.05 8.05 9.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 8.05 8.025 9.0 4
Casein kinase 2
CHEMBL3832943
 IC50 8.04 8.04 9.1 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.1 6.6771 80.0 14
Casein kinase II
CHEMBL2095191
 EC50 6.77 6.77 170.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 54.0 ng.hr.mL-1 Mus musculus
CL 23.33 mL.min-1.kg-1 Mus musculus
Cmax 63.72 nM Mus musculus
F 1.0 % Mus musculus
T1/2 1.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 9.0 nM 8.05 Inhibition of human recombinant CK2 by radiometric assay 21316963
Casein kinase II subunit alpha IC50 = 9.0 nM 8.05 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 9.0 nM 8.05 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase 2 IC50 = 9.1 nM 8.04 Inhibition of CK2 (unknown origin) 36745746
Casein kinase II subunit alpha IC50 = 10.0 nM 8.0 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Casein kinase II subunit alpha IC50 = 10.0 nM 8.0 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Human immunodeficiency virus 1 IC50 = 80.0 nM 7.1 Antiviral activity against HIV1 93TH073-E infected in human PBMC assessed as red... 21316963
Human immunodeficiency virus 1 IC50 = 100.0 nM 7.0 Antiviral activity against HIV1 G3-G infected in human PBMC assessed as reductio... 21316963
Human immunodeficiency virus 1 IC50 = 130.0 nM 6.89 Antiviral activity against HIV1 00KENKU3006-D infected in human PBMC assessed as... 21316963
Human immunodeficiency virus 1 IC50 = 140.0 nM 6.85 Antiviral activity against HIV1 93TH073-E infected in human PBMC assessed as red... 21316963
Casein kinase II EC50 = 170.0 nM 6.77 Inhibition of CK2 in human BxPC3 cells assessed as reduction of Akt phosphorylat... 21316963
Human immunodeficiency virus 1 IC50 = 170.0 nM 6.77 Antiviral activity against HIV1 00KNH1209-A infected in human PBMC assessed as r... 21316963
Human immunodeficiency virus 1 IC50 = 190.0 nM 6.72 Antiviral activity against HIV1 94US3393IN-B infected in human PBMC assessed as ... 21316963
Human immunodeficiency virus 1 IC50 = 200.0 nM 6.7 Antiviral activity against HIV1 98IN022-C infected in human PBMC assessed as red... 21316963
Human immunodeficiency virus 1 IC50 = 240.0 nM 6.62 Antiviral activity against HIV1 00KENKU3006-D infected in human PBMC assessed as... 21316963
Human immunodeficiency virus 1 IC50 = 240.0 nM 6.62 Antiviral activity against HIV1 G3-G infected in human PBMC assessed as reductio... 21316963
Human immunodeficiency virus 1 IC50 = 260.0 nM 6.58 Antiviral activity against HIV1 98IN022-C infected in human PBMC assessed as red... 21316963
Human immunodeficiency virus 1 IC50 = 280.0 nM 6.55 Antiviral activity against HIV1 93BR019-BF infected in human PBMC assessed as re... 21316963
Human immunodeficiency virus 1 IC50 = 390.0 nM 6.41 Antiviral activity against HIV1 93BR019-BF infected in human PBMC assessed as re... 21316963
Human immunodeficiency virus 1 IC50 = 400.0 nM 6.4 Antiviral activity against HIV1 00KNH1209-A infected in human PBMC assessed as r... 21316963

Literature References

PubMed DOI Target Context # Activities
21316963 10.1016/j.bmcl.2011.01.091 Human immunodeficiency virus 1 14
21316963 10.1016/j.bmcl.2011.01.091 ADMET 14
21316963 10.1016/j.bmcl.2011.01.091 Mus musculus 6
21316963 10.1016/j.bmcl.2011.01.091 Casein kinase II 2
21316963 10.1016/j.bmcl.2011.01.091 PBMC 1
36745746 10.1021/acs.jmedchem.2c01523 Casein kinase 2 1

Data from ChEMBL 36 via Core Engine