Compound Detail

CHEMBL4549459

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Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4549459
Phase	Preclinical
Structure Type	MOL
InChI Key	UOPCRSIUYMGQCP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

500.5

MW (Da)

3.66

ALogP

HBA

HBD

116.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H23F3N8O2
MW	500.49
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.82

Activity Summary

IC50 10 meas. best 7.43

Kd 1 meas. best 8.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase 17A CHEMBL4525	Kd	8.05	8.05	9.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.43	7.43	37.0	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	IC50	6.96	6.4967	109.0	3
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	6.78	6.78	168.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	6.34	6.34	455.0	1
SK-MEL-2 CHEMBL614917	IC50	5.66	5.66	2180.0	1
IKK epsilon/TBK1 CHEMBL3038486	IC50	5.56	5.56	2750.0	1
Ribosomal protein S6 kinase alpha-6 CHEMBL4924	IC50	5.05	5.05	8910.0	1
ACHN CHEMBL614519	IC50	5.01	5.01	9670.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase 17A	Kd	=	9.0	nM	8.05	Inhibition of wild-type human partial length DRAK1 (R32 to E363 residues) expres...	31859507
Receptor-type tyrosine-protein kinase FLT3	IC50	=	37.0	nM	7.43	Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues)...	31859507
Serine/threonine-protein kinase TBK1	IC50	=	109.0	nM	6.96	TBK1 Low ATP Kinase Assay: Recombinant full-length N-terminally His-tagged human...	-
Serine/threonine-protein kinase TBK1	IC50	=	129.0	nM	6.89	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	168.0	nM	6.78	Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon exp...	31859507
CDK9/cyclin T1	IC50	=	455.0	nM	6.34	Inhibition of recombinant full length human His-tagged CDK9/CyclinT1 expressed i...	31859507
SK-MEL-2	IC50	=	2180.0	nM	5.66	Antiproliferative activity against human SK-MEL-2 cells harboring NRAS/TP53 muta...	31859507
Serine/threonine-protein kinase TBK1	IC50	=	2270.0	nM	5.64	Inhibition of recombinant full length human N-terminal His-tagged TBK1 using bio...	31859507
IKK epsilon/TBK1	IC50	=	2750.0	nM	5.56	Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentivir...	31859507
Ribosomal protein S6 kinase alpha-6	IC50	=	8910.0	nM	5.05	Inhibition of recombinant full length human His6-tagged RSK4 expressed in baculo...	31859507
ACHN	IC50	=	9670.0	nM	5.01	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