Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4436188

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CCC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4436188
Phase Preclinical
Structure Type MOL
InChI Key CCQLYJZEWHWASR-LJQANCHMSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

566.6
MW (Da)
5.52
ALogP
7
HBA
2
HBD
95.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33F3N8O
MW 566.63
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.44

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 8.7 8.46 2.0 2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 8.4 8.4 4.0 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 IC50 7.82 7.82 15.0 1
IKK epsilon/TBK1
CHEMBL3038486
 IC50 7.03 7.03 93.0 1
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 IC50 6.49 6.49 325.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.45 6.45 357.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.43 5.43 3710.0 1
ACHN
CHEMBL614519
 IC50 5.27 5.27 5420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase TBK1 IC50 = 2.0 nM 8.7 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 4.0 nM 8.4 Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp... 31859507
Serine/threonine-protein kinase TBK1 IC50 = 6.0 nM 8.22 Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio... 31859507
Serine/threonine-protein kinase 17A IC50 = 15.0 nM 7.82 Inhibition of wild-type human partial length DRAK1 (R32 to E363 residues) expres... 31859507
IKK epsilon/TBK1 IC50 = 93.0 nM 7.03 Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir... 31859507
Ribosomal protein S6 kinase alpha-6 IC50 = 325.0 nM 6.49 Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo... 31859507
Receptor-type tyrosine-protein kinase FLT3 IC50 = 357.0 nM 6.45 Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)... 31859507
SK-MEL-2 IC50 = 3710.0 nM 5.43 Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta... 31859507
ACHN IC50 = 5420.0 nM 5.27 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