Compound Detail

CHEMBL4435393

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C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4435393
Phase	Preclinical
Structure Type	MOL
InChI Key	WEFRCKPVMWDRAK-GOSISDBHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.6

MW (Da)

5.13

ALogP

HBA

HBD

95.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.0

Kd 1 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	9.0	8.375	1.0	2
Serine/threonine-protein kinase 17A CHEMBL4525	Kd	8.3	8.3	5.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	8.22	8.22	6.0	1
Serine/threonine-protein kinase ULK1 CHEMBL6006	IC50	8.05	8.05	9.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.75	7.75	18.0	1
IKK epsilon/TBK1 CHEMBL3038486	IC50	6.88	6.88	131.0	1
SK-MEL-2 CHEMBL614917	IC50	6.39	6.39	408.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	IC50	5.49	5.49	3220.0	1
ACHN CHEMBL614519	IC50	5.28	5.28	5270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase TBK1	IC50	=	1.0	nM	9.0	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Serine/threonine-protein kinase 17A	Kd	=	5.0	nM	8.3	Inhibition of wild-type human partial length DRAK1 (R32 to E363 residues) expres...	31859507
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	6.0	nM	8.22	Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp...	31859507
Serine/threonine-protein kinase ULK1	IC50	=	9.0	nM	8.05	Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expresse...	31859507
Serine/threonine-protein kinase TBK1	IC50	=	18.0	nM	7.75	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Receptor-type tyrosine-protein kinase FLT3	IC50	=	18.0	nM	7.75	Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)...	31859507
IKK epsilon/TBK1	IC50	=	131.0	nM	6.88	Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir...	31859507
SK-MEL-2	IC50	=	408.0	nM	6.39	Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta...	31859507
Ribosomal protein S6 kinase alpha-6	IC50	=	3220.0	nM	5.49	Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo...	31859507
ACHN	IC50	=	5270.0	nM	5.28	Antiproliferative activity against human ACHN cells harboring CDKN2A mutation as...	31859507

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	Serine/threonine-protein kinase 17A	2
31859507	10.1021/acs.jmedchem.9b01460	Serine/threonine-protein kinase ULK1	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 17B	1
31859507	10.1021/acs.jmedchem.9b01460	Mitogen-activated protein kinase kinase kinase 19	1

Data from ChEMBL 36 via Core Engine