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Compound Detail

CHEMBL3220484

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COc1cc(N2CCOCC2)ccc1Nc1cc(Nc2ccccc2C(N)=O)ccn1

Basic Information

ChEMBL ID CHEMBL3220484
Phase Preclinical
Structure Type MOL
InChI Key XYVZIKKEHGZJOS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.51
ALogP
7
HBA
3
HBD
101.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O3
MW 419.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.47

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
IC50 6.43 6.43 374.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 374.0 nM 6.43 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