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Compound Detail

CHEMBL4758063

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O=C(O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758063
Phase Preclinical
Structure Type MOL
InChI Key JCIIJLGOZRZKPD-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

256.2
MW (Da)
3.07
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9FN2O2
MW 256.24
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.20

Activity Summary

IC50 7 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 7.39 7.24 41.0 4
Mitogen-activated protein kinase 6
CHEMBL5121
 IC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12000.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 41.0 nM 7.39 Inhibition of MEK4 (unknown origin) 32389527
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 41.0 nM 7.39 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 66.0 nM 7.18 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 100.0 nM 7.0 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 6 IC50 = 11000.0 nM 4.96 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Unchecked IC50 = 12000.0 nM 4.92 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 1 IC50 = 15000.0 nM 4.82 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -

Literature References

PubMed DOI Target Context # Activities
32389527 10.1016/j.bmcl.2020.127203 Dual specificity mitogen-activated protein kinase kinase 4 1

Data from ChEMBL 36 via Core Engine