Compound Detail

CHEMBL4553949

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Cc1noc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4553949
Phase	Preclinical
Structure Type	MOL
InChI Key	SYMILEXMAHCATG-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

514.5

MW (Da)

4.22

ALogP

HBA

HBD

116.1

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H25F3N8O2
MW	514.51
Aromatic Rings	4
Heavy Atoms	37
NP-Likeness	-1.64

Activity Summary

IC50 10 meas. best 7.72

Kd 1 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase 17A CHEMBL4525	Kd	8.0	8.0	10.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	7.72	7.0433	19.0	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.52	7.52	30.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	7.43	7.43	37.0	1
IKK epsilon/TBK1 CHEMBL3038486	IC50	5.92	5.92	1210.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	5.82	5.82	1520.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	IC50	5.63	5.63	2360.0	1
SK-MEL-2 CHEMBL614917	IC50	5.45	5.45	3530.0	1
ACHN CHEMBL614519	IC50	5.05	5.05	8980.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase 17A	Kd	=	10.0	nM	8.0	Inhibition of wild-type human partial length DRAK1 (R32 to E363 residues) expres...	31859507
Serine/threonine-protein kinase TBK1	IC50	=	19.0	nM	7.72	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Receptor-type tyrosine-protein kinase FLT3	IC50	=	30.0	nM	7.52	Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)...	31859507
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	37.0	nM	7.43	Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp...	31859507
Serine/threonine-protein kinase TBK1	IC50	=	105.0	nM	6.98	TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human...	-
Serine/threonine-protein kinase TBK1	IC50	=	372.0	nM	6.43	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
IKK epsilon/TBK1	IC50	=	1210.0	nM	5.92	Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir...	31859507
CDK9/cyclin T1	IC50	=	1520.0	nM	5.82	Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed i...	31859507
Ribosomal protein S6 kinase alpha-6	IC50	=	2360.0	nM	5.63	Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo...	31859507
SK-MEL-2	IC50	=	3530.0	nM	5.45	Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta...	31859507
ACHN	IC50	=	8980.0	nM	5.05	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