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Compound Detail

CHEMBL318892

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CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(Nc3ccccc3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318892
Phase Preclinical
Structure Type MOL
InChI Key DOJXCIZDAFPMQV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
5.16
ALogP
6
HBA
1
HBD
58.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25FN6
MW 428.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.31

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 3.0 nM 8.52 Inhibition against Mitogen-activated protein kinase p38 alpha 11597418

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL1961873 Epidermal growth factor receptor 10
- 10.6019/CHEMBL1961873 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL1961873 Platelet-derived growth factor receptor alpha 8
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Fibroblast growth factor receptor 1 2
11597418 10.1016/s0960-894x(01)00570-4 Mitogen-activated protein kinase 14 2
- 10.6019/CHEMBL2007661 Serine/threonine-protein kinase TBK1 2
- 10.6019/CHEMBL1961873 Fibroblast growth factor receptor 2 2
- 10.6019/CHEMBL1961873 Ephrin type-A receptor 4 2
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Fes/Fps 2
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Fer 2
- 10.6019/CHEMBL1961873 Receptor tyrosine-protein kinase erbB-2 2
- 10.6019/CHEMBL1961873 Ephrin type-B receptor 4 2

Data from ChEMBL 36 via Core Engine