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Compound Detail

CHEMBL202684

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Nc1c(C(=O)c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1

Basic Information

ChEMBL ID CHEMBL202684
Phase Preclinical
Structure Type MOL
InChI Key KKWUIEVKFPBUKH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
2.59
ALogP
6
HBA
1
HBD
104.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N4O3
MW 308.30
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.91

Activity Summary

IC50 1 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
IC50 4.19 4.19 64200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 64200.0 nM 4.19 Displacement of [33P] ATP from human recombinant active p38alpha 16509574

Literature References

PubMed DOI Target Context # Activities
16509574 10.1021/jm050736c Mitogen-activated protein kinase 14 2

Data from ChEMBL 36 via Core Engine