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Compound Detail

CHEMBL5923880

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Fc1ccc2c(-c3ccc4c(c3)OCO4)n[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5923880
Phase Preclinical
Structure Type MOL
InChI Key XYAAMRRUEGTHMB-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

256.2
MW (Da)
3.10
ALogP
3
HBA
1
HBD
47.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

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 -1.11

Activity Summary

IC50 8 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 7.2 6.5333 63.0 3
Mitogen-activated protein kinase 6
CHEMBL5121
 IC50 5.24 5.24 5800.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 5.18 5.18 6600.0 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 5.03 5.03 9300.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1
MAP kinase-activated protein kinase 3
CHEMBL4670
 IC50 4.68 4.68 21000.0 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 = 63.0 nM 7.2 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 260.0 nM 6.58 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 1500.0 nM 5.82 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 6 IC50 = 5800.0 nM 5.24 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 1 IC50 = 6600.0 nM 5.18 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
MAP kinase-activated protein kinase 2 IC50 = 9300.0 nM 5.03 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Unchecked IC50 = 14000.0 nM 4.85 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
MAP kinase-activated protein kinase 3 IC50 = 21000.0 nM 4.68 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -

Data from ChEMBL 36 via Core Engine