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Compound Detail

CHEMBL1337800

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COC(=O)C1OC2(OC1C(=O)OC)c1ccccc1-c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1337800
Phase Preclinical
Structure Type MOL
InChI Key ZMWYEJCWZYKYJY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
2.00
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16O6
MW 340.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.27

Activity Summary

EC50 1 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4
CHEMBL278
 EC50 5.15 5.15 7143.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4 EC50 = 7143.0 nM 5.15 PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligan... -

Data from ChEMBL 36 via Core Engine