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Compound Detail

CHEMBL1392848

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Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)cc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1392848
Phase Preclinical
Structure Type MOL
InChI Key UQERWVCWWZALRG-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
3.55
ALogP
5
HBA
3
HBD
113.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H13NO5
MW 347.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.63

Activity Summary

IC50 8 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL1293260
 IC50 5.47 5.47 3411.0 1
Beta Lactamase
CHEMBL1293246
 IC50 5.35 5.35 4473.0 1
Beta-lactamase
CHEMBL1293244
 IC50 5.06 5.06 8620.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.84 4.695 14500.0 2
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.69 4.69 20300.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 4.52 4.52 29900.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 3411.0 nM 5.47 PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... -
Beta Lactamase IC50 = 4473.0 nM 5.35 PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... -
Beta-lactamase IC50 = 8620.0 nM 5.06 PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and ... -
Intestinal-type alkaline phosphatase IC50 = 14500.0 nM 4.84 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Intestinal-type alkaline phosphatase IC50 = 20300.0 nM 4.69 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Intestinal-type alkaline phosphatase IC50 = 28100.0 nM 4.55 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Alkaline phosphatase, germ cell type IC50 = 29900.0 nM 4.52 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 34000.0 nM 4.47 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -

Data from ChEMBL 36 via Core Engine