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Compound Detail

CHEMBL3220503

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COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2C(=O)N(C)C)c(C(F)(F)F)cn1

Basic Information

ChEMBL ID CHEMBL3220503
Phase Preclinical
Structure Type MOL
InChI Key NUCHZGVVXZEKRI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

515.5
MW (Da)
5.13
ALogP
7
HBA
2
HBD
79.0
PSA (Ų)
0.45
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28F3N5O3
MW 515.54
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 1000.0 nM 6.0 Inhibition of JNK3 (unknown origin) using biotinylated ATF2 by HTRF method -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00219H Mitogen-activated protein kinase 9 1
- 10.1039/C1MD00219H Mitogen-activated protein kinase 10 1

Data from ChEMBL 36 via Core Engine