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Compound Detail

CHEMBL5917662

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Cc1ccc2[nH]nc(-c3ccc(F)c(CO)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5917662
Phase Preclinical
Structure Type MOL
InChI Key JQCLZZOGJRPXOR-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
3.17
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13FN2O
MW 256.28
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 6.41 6.1767 390.0 3
Mitogen-activated protein kinase 6
CHEMBL5121
 IC50 5.47 5.47 3400.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 5.4 5.4 4000.0 1
Unchecked
CHEMBL612545
 IC50 5.31 5.31 4900.0 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 5.27 5.27 5400.0 1
MAP kinase-activated protein kinase 3
CHEMBL4670
 IC50 5.22 5.22 6000.0 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 = 390.0 nM 6.41 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 750.0 nM 6.12 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 1000.0 nM 6.0 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 6 IC50 = 3400.0 nM 5.47 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 1 IC50 = 4000.0 nM 5.4 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Unchecked IC50 = 4900.0 nM 5.31 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
MAP kinase-activated protein kinase 2 IC50 = 5400.0 nM 5.27 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
MAP kinase-activated protein kinase 3 IC50 = 6000.0 nM 5.22 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -

Data from ChEMBL 36 via Core Engine