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Compound Detail

CHEMBL1577632

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O=C(/C=C/c1ccccc1O)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1577632
Phase Preclinical
Structure Type MOL
InChI Key CTPZVSOXBBLRFZ-BQYQJAHWSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
2.88
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.63
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 C13H10O3
MW 214.22
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.22

Activity Summary

IC50 7 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.71 4.71 19330.0 2
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.32 4.22 47600.0 2
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 4.2 4.2 62900.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 4.14 4.14 71800.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 4.12 4.12 75400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 19330.0 nM 4.71 Anti-inflammatory activity in Mus musculus (mouse) RAW264.7 cells assessed as in... -
RAW264.7 IC50 = 19498.45 nM 4.71 Anti-inflammatory activity in Mus musculus (mouse) RAW264.7 cells assessed as in... -
Intestinal-type alkaline phosphatase IC50 = 47600.0 nM 4.32 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Intestinal-type alkaline phosphatase IC50 = 62900.0 nM 4.2 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 71800.0 nM 4.14 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Alkaline phosphatase, germ cell type IC50 = 75400.0 nM 4.12 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intesti... -
Intestinal-type alkaline phosphatase IC50 = 75800.0 nM 4.12 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9706-1 RAW264.7 2

Data from ChEMBL 36 via Core Engine