Compound Detail

CHEMBL4594167

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CNc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4594167
Phase	Preclinical
Structure Type	MOL
InChI Key	XJXPKTHMXWGQPH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

525.5

MW (Da)

3.80

ALogP

HBA

HBD

115.0

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H26F3N9O
MW	525.54
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.52

Activity Summary

IC50 11 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.22	8.22	6.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	8.02	7.61	9.6	3
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	8.0	8.0	10.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	IC50	7.6	7.6	25.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	IC50	6.75	6.75	177.0	1
SK-MEL-2 CHEMBL614917	IC50	6.61	6.61	245.0	1
Serine/threonine-protein kinase ULK1 CHEMBL6006	IC50	5.79	5.79	1640.0	1
IKK epsilon/TBK1 CHEMBL3038486	IC50	5.7	5.7	1990.0	1
ACHN CHEMBL614519	IC50	4.53	4.53	29800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	IC50	=	6.0	nM	8.22	Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)...	31859507
Serine/threonine-protein kinase TBK1	IC50	=	9.6	nM	8.02	TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human...	-
Serine/threonine-protein kinase TBK1	IC50	=	10.0	nM	8.0	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	10.0	nM	8.0	Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp...	31859507
Serine/threonine-protein kinase 17A	IC50	=	25.0	nM	7.6	Inhibition of wild-type human partial length DRAK1 (R32 to E363 residues) expres...	31859507
Serine/threonine-protein kinase TBK1	IC50	=	155.0	nM	6.81	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Ribosomal protein S6 kinase alpha-6	IC50	=	177.0	nM	6.75	Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo...	31859507
SK-MEL-2	IC50	=	245.0	nM	6.61	Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta...	31859507
Serine/threonine-protein kinase ULK1	IC50	=	1640.0	nM	5.79	Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expresse...	31859507
IKK epsilon/TBK1	IC50	=	1990.0	nM	5.7	Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir...	31859507
ACHN	IC50	=	29800.0	nM	4.53	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