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Compound Detail

CHEMBL5960388

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Cc1cccc2[nH]nc(-c3ccc(O)cc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5960388
Phase Preclinical
Structure Type MOL
InChI Key KPGOHXYOIXHNCD-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
3.24
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12N2O
MW 224.26
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.51

Activity Summary

IC50 7 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 6.06 5.8333 880.0 3
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 4.96 4.96 11000.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12000.0 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 IC50 4.82 4.82 15000.0 1
Mitogen-activated protein kinase 6
CHEMBL5121
 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 = 880.0 nM 6.06 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 920.0 nM 6.04 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 4000.0 nM 5.4 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 1 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... -
MAP kinase-activated protein kinase 2 IC50 = 15000.0 nM 4.82 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 6 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