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Compound Detail

CHEMBL2087523

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CC(=O)NC(C)(C)c1nnc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087523
Phase Preclinical
Structure Type MOL
InChI Key NSDUXNLLUZMQCM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.11
ALogP
5
HBA
2
HBD
88.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FN5O2
MW 409.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 13
CHEMBL2939
 IC50 6.6 6.6 253.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 13 IC50 = 253.0 nM 6.6 Inhibition of p38alpha 22521646

Literature References

PubMed DOI Target Context # Activities
22521646 10.1016/j.bmcl.2012.03.099 Mitogen-activated protein kinase 13 1

Data from ChEMBL 36 via Core Engine