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Compound Detail

CHEMBL5755015

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Cc1ccc2[nH]nc(-c3ccc(C(=O)O)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5755015
Phase Preclinical
Structure Type MOL
InChI Key SLEUHKWQBRMQOG-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
3.24
ALogP
2
HBA
2
HBD
66.0
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 C15H12N2O2
MW 252.27
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.94

Activity Summary

IC50 7 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 4
CHEMBL2897
 IC50 6.82 6.7433 150.0 3
Mitogen-activated protein kinase 6
CHEMBL5121
 IC50 5.06 5.06 8700.0 1
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11000.0 1
MAP kinase-activated protein kinase 3
CHEMBL4670
 IC50 4.92 4.92 12000.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 4.77 4.77 17000.0 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 = 150.0 nM 6.82 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 180.0 nM 6.75 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Dual specificity mitogen-activated protein kinase kinase 4 IC50 = 220.0 nM 6.66 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 6 IC50 = 8700.0 nM 5.06 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Unchecked IC50 = 11000.0 nM 4.96 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
MAP kinase-activated protein kinase 3 IC50 = 12000.0 nM 4.92 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -
Mitogen-activated protein kinase 1 IC50 = 17000.0 nM 4.77 ADP-Glo Kinase Activity Assay: Kinase activity of recombinant active full-length... -

Data from ChEMBL 36 via Core Engine