Compound Detail

CHEMBL4468020

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O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cnn(CC6CC6)c5)cc4[nH]3)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4468020
Phase	Preclinical
Structure Type	MOL
InChI Key	SSMPZXRXMBEUFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

538.6

MW (Da)

4.57

ALogP

HBA

HBD

95.0

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H29F3N8O
MW	538.58
Aromatic Rings	4
Heavy Atoms	39
NP-Likeness	-1.65

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	8.3	7.7967	5.0	3
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	8.15	8.15	7.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.05	8.05	9.0	1
Serine/threonine-protein kinase ULK1 CHEMBL6006	IC50	7.55	7.55	28.0	1
SK-MEL-2 CHEMBL614917	IC50	6.66	6.66	221.0	1
IKK epsilon/TBK1 CHEMBL3038486	IC50	6.43	6.43	368.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	IC50	5.38	5.38	4120.0	1
ACHN CHEMBL614519	IC50	5.1	5.1	7900.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.04	5.04	9190.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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
Serine/threonine-protein kinase TBK1	IC50	=	5.89	nM	8.23	TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human...	-
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	7.0	nM	8.15	Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp...	31859507
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 ULK1	IC50	=	28.0	nM	7.55	Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expresse...	31859507
Serine/threonine-protein kinase TBK1	IC50	=	137.0	nM	6.86	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
SK-MEL-2	IC50	=	221.0	nM	6.66	Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta...	31859507
IKK epsilon/TBK1	IC50	=	368.0	nM	6.43	Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir...	31859507
Ribosomal protein S6 kinase alpha-6	IC50	=	4120.0	nM	5.38	Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo...	31859507
ACHN	IC50	=	7900.0	nM	5.1	Antiproliferative activity against human ACHN cells harboring CDKN2A mutation as...	31859507
CDK9/cyclin T1	IC50	=	9190.0	nM	5.04	Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed i...	31859507

Literature References

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	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