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Compound Detail

CHEMBL212382

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CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212382
Phase Preclinical
Structure Type MOL
InChI Key XTZMVZVCDOJUJH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.63
ALogP
5
HBA
0
HBD
56.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F2N4O
MW 354.36
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.96 8.96 1.1 1
Monocyte
CHEMBL614076
 IC50 7.9 7.9 12.6 1
Homo sapiens
CHEMBL372
 IC50 7.12 7.12 76.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 1.1 nM 8.96 Inhibition of p38alpha 16759861
Monocyte IC50 = 12.6 nM 7.9 Inhibition of LPS-induced TNFalpha production in human monocytes 16759861
Homo sapiens IC50 = 76.0 nM 7.12 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 Mitogen-activated protein kinase 14 1
16759861 10.1016/j.bmcl.2006.05.056 Hepatocyte 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 Serine/threonine-protein kinase Sgk1 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