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Compound Detail

CHEMBL4453481

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CCn1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453481
Phase Preclinical
Structure Type MOL
InChI Key QTSKVQLIRGIGDV-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

512.5
MW (Da)
4.18
ALogP
7
HBA
2
HBD
95.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27F3N8O
MW 512.54
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.80

Activity Summary

IC50 8 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.77 7.77 17.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 7.3 6.96 50.0 3
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 7.01 7.01 98.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.84 5.84 1460.0 1
IKK epsilon/TBK1
CHEMBL3038486
 IC50 5.8 5.8 1580.0 1
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 5.05 5.05 8850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 17.0 nM 7.77 Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 50.0 nM 7.3 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 50.4 nM 7.3 TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human... -
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 98.0 nM 7.01 Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 530.0 nM 6.28 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
CDK9/cyclin T1 IC50 = 1460.0 nM 5.84 Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed i... 31859507
IKK epsilon/TBK1 IC50 = 1580.0 nM 5.8 Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir... 31859507
Ribosomal protein S6 kinase alpha-6 IC50 = 8850.0 nM 5.05 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 ADMET 3
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