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Compound Detail

CHEMBL4436416

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Cn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436416
Phase Preclinical
Structure Type MOL
InChI Key RDFHITQJRDVSMP-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

498.5
MW (Da)
3.70
ALogP
7
HBA
2
HBD
95.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F3N8O
MW 498.51
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.82

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.96 7.96 11.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 7.26 6.7333 55.0 3
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 6.71 6.71 197.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.62 6.62 240.0 1
IKK epsilon/TBK1
CHEMBL3038486
 IC50 5.71 5.71 1960.0 1
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 11.0 nM 7.96 Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 55.0 nM 7.26 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 55.3 nM 7.26 TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human... -
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 197.0 nM 6.71 Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp... 31859507
CDK9/cyclin T1 IC50 = 240.0 nM 6.62 Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed i... 31859507
IKK epsilon/TBK1 IC50 = 1960.0 nM 5.71 Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 2100.0 nM 5.68 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
Ribosomal protein S6 kinase alpha-6 IC50 = 11200.0 nM 4.95 Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo... 31859507

Literature References

PubMed DOI Target Context # Activities
31859507 10.1021/acs.jmedchem.9b01460 Serine/threonine-protein kinase TBK1 2
31859507 10.1021/acs.jmedchem.9b01460 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
31859507 10.1021/acs.jmedchem.9b01460 IKK epsilon/TBK1 1
31859507 10.1021/acs.jmedchem.9b01460 SK-MEL-2 1
31859507 10.1021/acs.jmedchem.9b01460 ACHN 1
31859507 10.1021/acs.jmedchem.9b01460 CDK9/cyclin T1 1
31859507 10.1021/acs.jmedchem.9b01460 Receptor-type tyrosine-protein kinase FLT3 1
31859507 10.1021/acs.jmedchem.9b01460 Ribosomal protein S6 kinase alpha-6 1
31859507 10.1021/acs.jmedchem.9b01460 Serine/threonine-protein kinase 17A 1
31859507 10.1021/acs.jmedchem.9b01460 Serine/threonine-protein kinase ULK1 1

Data from ChEMBL 36 via Core Engine