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Compound Detail

CHEMBL4552254

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Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552254
Phase Preclinical
Structure Type MOL
InChI Key BTIIUKSFWMYFNV-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

510.5
MW (Da)
4.06
ALogP
7
HBA
2
HBD
102.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N8O
MW 510.52
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.56

Activity Summary

IC50 10 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.05 8.05 9.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 7.82 7.3333 15.0 3
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 7.8 7.8 16.0 1
SK-MEL-2
CHEMBL614917
 IC50 6.76 6.76 172.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.5 6.5 320.0 1
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 6.36 6.36 434.0 1
IKK epsilon/TBK1
CHEMBL3038486
 IC50 6.11 6.11 773.0 1
ACHN
CHEMBL614519
 IC50 4.82 4.82 15300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 IC50 = 9.0 nM 8.05 Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 15.0 nM 7.82 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 15.0 nM 7.82 TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human... -
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 16.0 nM 7.8 Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp... 31859507
SK-MEL-2 IC50 = 172.0 nM 6.76 Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta... 31859507
CDK9/cyclin T1 IC50 = 320.0 nM 6.5 Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed i... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 434.0 nM 6.36 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
Ribosomal protein S6 kinase alpha-6 IC50 = 434.0 nM 6.36 Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo... 31859507
IKK epsilon/TBK1 IC50 = 773.0 nM 6.11 Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir... 31859507
ACHN IC50 = 15300.0 nM 4.82 Antiproliferative activity against human ACHN cells harboring CDKN2A mutation as... 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