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Compound Detail

CHEMBL5079601

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Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCCCNC(=O)C2CCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079601
Phase Preclinical
Structure Type MOL
InChI Key MHPBLCYPFBBOND-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.88
ALogP
7
HBA
3
HBD
96.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28F3N7O
MW 451.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.58

Activity Summary

IC50 8 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.72 7.72 19.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 6.72 6.145 192.0 2
Serine/threonine-protein kinase 17A
CHEMBL4525
 IC50 6.7 6.38 202.0 2
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 6.67 6.67 216.0 1
Serine/threonine-protein kinase ULK3
CHEMBL5047
 IC50 6.46 6.46 343.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 19.0 nM 7.72 Inhibition of recombinant human LRRK2 (970 to end residues) using RLGRDKYKTLRQIR... 34333981
Serine/threonine-protein kinase TBK1 IC50 = 192.0 nM 6.72 Inhibition of human TTBK1 (1 to 479 residues) using Casein as substrate measured... 34333981
Serine/threonine-protein kinase 17A IC50 = 202.0 nM 6.7 Inhibition of recombinant human DRAK1 using KKLNRTLSFAEPG as substrate after 40 ... 34333981
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 216.0 nM 6.67 Inhibition of full length recombinant human IKKepsilon using casein as substrate... 34333981
Serine/threonine-protein kinase ULK3 IC50 = 343.0 nM 6.46 Inhibition of full length recombinant human ULK3 using casein as substrate incub... 34333981
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 380.0 nM 6.42 Inhibition of full length recombinant human MKNK2 using myelin basic protein as ... 34333981
Serine/threonine-protein kinase 17A IC50 = 874.0 nM 6.06 Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HE... 34333981
Serine/threonine-protein kinase TBK1 IC50 = 2680.0 nM 5.57 Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK... 34333981

Literature References

PubMed DOI Target Context # Activities
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase 17A 2
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase TBK1 2
34333981 10.1021/acs.jmedchem.1c00440 MAP/microtubule affinity-regulating kinase 3 1
34333981 10.1021/acs.jmedchem.1c00440 MAP/microtubule affinity-regulating kinase 4 1
34333981 10.1021/acs.jmedchem.1c00440 Leucine-rich repeat serine/threonine-protein kinase 2 1
34333981 10.1021/acs.jmedchem.1c00440 Dual specificity mitogen-activated protein kinase kinase 5 1
34333981 10.1021/acs.jmedchem.1c00440 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase ULK3 1
34333981 10.1021/acs.jmedchem.1c00440 MAP kinase-interacting serine/threonine-protein kinase 2 1
34333981 10.1021/acs.jmedchem.1c00440 No relevant target 1
34333981 10.1021/acs.jmedchem.1c00440 ADMET 1

Data from ChEMBL 36 via Core Engine