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Compound Detail

CHEMBL6043204

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Oc1ccc(-c2n[nH]c3ccc(C(F)(F)F)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6043204
Phase Preclinical
Structure Type MOL
InChI Key WDSCKUZBXPZKRZ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

278.2
MW (Da)
3.95
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9F3N2O
MW 278.23
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.99

Activity Summary

IC50 8 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 6.62 6.4467 240.0 3
Mitogen-activated protein kinase 6
CHEMBL5121
 IC50 5.8 5.8 1600.0 1
Unchecked
CHEMBL612545
 IC50 5.66 5.66 2200.0 1
MAP kinase-activated protein kinase 3
CHEMBL4670
 IC50 5.64 5.64 2300.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 5.34 5.34 4600.0 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 5.28 5.28 5300.0 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 = 240.0 nM 6.62 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 250.0 nM 6.6 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 760.0 nM 6.12 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 6 IC50 = 1600.0 nM 5.8 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Unchecked IC50 = 2200.0 nM 5.66 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
MAP kinase-activated protein kinase 3 IC50 = 2300.0 nM 5.64 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 1 IC50 = 4600.0 nM 5.34 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
MAP kinase-activated protein kinase 2 IC50 = 5300.0 nM 5.28 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -

Data from ChEMBL 36 via Core Engine