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Compound Detail

CHEMBL1440703

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CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1440703
Phase Preclinical
Structure Type MOL
InChI Key AABQOSHDRSWHSN-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

293.2
MW (Da)
1.03
ALogP
8
HBA
1
HBD
120.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N3O6
MW 293.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.55

Activity Summary

IC50 5 meas. best 5.48
EC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.48 5.345 3338.0 2
Unchecked
CHEMBL612545
 EC50 5.25 5.225 5650.0 2
Heat shock protein HSP90
CHEMBL2095165
 IC50 5.24 5.24 5695.5 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.92 4.92 11900.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 4.33 4.33 46600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 2 IC50 = 3338.0 nM 5.48 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Unchecked EC50 = 5650.0 nM 5.25 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Heat shock protein HSP90 IC50 = 5695.5 nM 5.24 PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a... -
Sphingosine 1-phosphate receptor 2 IC50 = 6211.0 nM 5.21 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
Unchecked EC50 = 6320.0 nM 5.2 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 11900.0 nM 4.92 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitogen-activated protein kinase 10 IC50 = 46600.0 nM 4.33 PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-... -

Data from ChEMBL 36 via Core Engine