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Compound Detail

CHEMBL214198

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CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL214198
Phase Preclinical
Structure Type MOL
InChI Key XQFBFBBFUGBKRH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
4.19
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15F2N5
MW 339.35
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -2.03

Activity Summary

IC50 3 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.55 8.55 2.8 1
Monocyte
CHEMBL614076
 IC50 7.85 7.85 14.1 1
Homo sapiens
CHEMBL372
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 2.8 nM 8.55 Inhibition of p38alpha 16759861
Monocyte IC50 = 14.1 nM 7.85 Inhibition of LPS-induced TNFalpha production in human monocytes 16759861
Homo sapiens IC50 = 180.0 nM 6.75 Inhibition of LPS-induced TNFalpha production in human whole blood 16759861

Literature References

PubMed DOI Target Context # Activities
16759861 10.1016/j.bmcl.2006.05.056 Unchecked 3
16759861 10.1016/j.bmcl.2006.05.056 Caco-2 2
16759861 10.1016/j.bmcl.2006.05.056 Serine/threonine-protein kinase Sgk1 1
16759861 10.1016/j.bmcl.2006.05.056 Mitogen-activated protein kinase 14 1
16759861 10.1016/j.bmcl.2006.05.056 c-Jun N-terminal kinase, JNK 1
16759861 10.1016/j.bmcl.2006.05.056 Ribosomal protein S6 kinase alpha-1 1
16759861 10.1016/j.bmcl.2006.05.056 MAP kinase-activated protein kinase 2 1
16759861 10.1016/j.bmcl.2006.05.056 Ribosomal protein S6 kinase alpha-5 1
16759861 10.1016/j.bmcl.2006.05.056 MAP kinase-activated protein kinase 5 1
16759861 10.1016/j.bmcl.2006.05.056 Protein kinase C alpha type 1
16759861 10.1016/j.bmcl.2006.05.056 3-phosphoinositide-dependent protein kinase 1 1
16759861 10.1016/j.bmcl.2006.05.056 RAC-alpha serine/threonine-protein kinase 1
16759861 10.1016/j.bmcl.2006.05.056 Ribosomal protein S6 kinase (P70S6K) 1
16759861 10.1016/j.bmcl.2006.05.056 Glycogen synthase kinase-3 beta 1
16759861 10.1016/j.bmcl.2006.05.056 Rho-associated protein kinase 2 1
16759861 10.1016/j.bmcl.2006.05.056 AMP-activated protein kinase, AMPK 1
16759861 10.1016/j.bmcl.2006.05.056 Serine/threonine-protein kinase Chk1 1
16759861 10.1016/j.bmcl.2006.05.056 Tyrosine-protein kinase Lck 1
16759861 10.1016/j.bmcl.2006.05.056 Tyrosine-protein kinase CSK 1
16759861 10.1016/j.bmcl.2006.05.056 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine