Compound Detail

CHEMBL4454902

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C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(OCC5CC5)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4454902
Phase	Preclinical
Structure Type	MOL
InChI Key	FVHKTXLAWSFSNK-GOSISDBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

580.6

MW (Da)

5.10

ALogP

HBA

HBD

112.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	8.7	8.5	2.0	2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	8.4	8.4	4.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.89	7.89	13.0	1
IKK epsilon/TBK1 CHEMBL3038486	IC50	7.18	7.18	66.0	1
Serine/threonine-protein kinase ULK1 CHEMBL6006	IC50	6.38	6.38	416.0	1
SK-MEL-2 CHEMBL614917	IC50	6.33	6.33	470.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	IC50	5.9	5.9	1260.0	1
ACHN CHEMBL614519	IC50	5.41	5.41	3870.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	4.79	4.79	16100.0	1

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	=	5.0	nM	8.3	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Receptor-type tyrosine-protein kinase FLT3	IC50	=	13.0	nM	7.89	Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)...	31859507
IKK epsilon/TBK1	IC50	=	66.0	nM	7.18	Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir...	31859507
Serine/threonine-protein kinase ULK1	IC50	=	416.0	nM	6.38	Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expresse...	31859507
SK-MEL-2	IC50	=	470.0	nM	6.33	Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta...	31859507
Ribosomal protein S6 kinase alpha-6	IC50	=	1260.0	nM	5.9	Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo...	31859507
ACHN	IC50	=	3870.0	nM	5.41	Antiproliferative activity against human ACHN cells harboring CDKN2A mutation as...	31859507
CDK9/cyclin T1	IC50	=	16100.0	nM	4.79	Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed i...	31859507

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