Compound Detail

CHEMBL4566796

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COCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4566796
Phase	Preclinical
Structure Type	MOL
InChI Key	MZHPEELZCYWEHG-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

554.6

MW (Da)

4.46

ALogP

HBA

HBD

112.2

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	C27H29F3N8O2
MW	554.58
Aromatic Rings	4
Heavy Atoms	40
NP-Likeness	-1.32

Activity Summary

IC50 11 meas. best 9.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	9.15	8.65	0.7	2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	8.7	8.7	2.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	8.3	8.3	5.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	IC50	7.52	7.52	30.0	1
IKK epsilon/TBK1 CHEMBL3038486	IC50	7.2	7.2	63.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	IC50	6.72	6.72	192.0	1
Serine/threonine-protein kinase ULK1 CHEMBL6006	IC50	6.43	6.43	368.0	1
SK-MEL-2 CHEMBL614917	IC50	6.05	6.05	883.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.29	5.29	5110.0	1
ACHN CHEMBL614519	IC50	4.87	4.87	13400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase TBK1	IC50	=	0.7	nM	9.15	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	2.0	nM	8.7	Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp...	31859507
Receptor-type tyrosine-protein kinase FLT3	IC50	=	5.0	nM	8.3	Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)...	31859507
Serine/threonine-protein kinase TBK1	IC50	=	7.0	nM	8.15	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Serine/threonine-protein kinase 17A	IC50	=	30.0	nM	7.52	Inhibition of wild-type human partial length DRAK1 (R32 to E363 residues) expres...	31859507
IKK epsilon/TBK1	IC50	=	63.0	nM	7.2	Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir...	31859507
Ribosomal protein S6 kinase alpha-6	IC50	=	192.0	nM	6.72	Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo...	31859507
Serine/threonine-protein kinase ULK1	IC50	=	368.0	nM	6.43	Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expresse...	31859507
SK-MEL-2	IC50	=	883.0	nM	6.05	Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta...	31859507
CDK9/cyclin T1	IC50	=	5110.0	nM	5.29	Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed i...	31859507
ACHN	IC50	=	13400.0	nM	4.87	Antiproliferative activity against human ACHN cells harboring CDKN2A mutation as...	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