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Compound Detail

CHEMBL312942

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O=[N+]([O-])c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1

Basic Information

ChEMBL ID CHEMBL312942
Phase Preclinical
Structure Type MOL
InChI Key HKDMFCFZBNJOPS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
5.32
ALogP
3
HBA
1
HBD
71.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N3O2
MW 341.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL4825
IC50 8.21 8.21 6.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 6.1 nM 8.21 Inhibitory potency evaluated against rat p38 kinase 9873604

Literature References

PubMed DOI Target Context # Activities
9873604 10.1016/s0960-894x(98)00495-8 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine