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Compound Detail

CHEMBL6062934

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O=C(O)c1ccc(-c2n[nH]c3ccc(C(F)(F)F)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6062934
Phase Preclinical
Structure Type MOL
InChI Key PPEQKTNTCJOCHX-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

306.2
MW (Da)
3.95
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9F3N2O2
MW 306.24
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.14

Activity Summary

IC50 7 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 7.22 6.8133 60.0 3
Unchecked
CHEMBL612545
 IC50 5.7 5.7 2000.0 1
MAP kinase-activated protein kinase 3
CHEMBL4670
 IC50 5.54 5.54 2900.0 1
Mitogen-activated protein kinase 6
CHEMBL5121
 IC50 5.22 5.22 6000.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 5.0 5.0 10000.0 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 = 60.0 nM 7.22 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 130.0 nM 6.89 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 470.0 nM 6.33 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Unchecked IC50 = 2000.0 nM 5.7 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
MAP kinase-activated protein kinase 3 IC50 = 2900.0 nM 5.54 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 6 IC50 = 6000.0 nM 5.22 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 1 IC50 = 10000.0 nM 5.0 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -

Data from ChEMBL 36 via Core Engine