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Compound Detail

CHEMBL1504972

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C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccc(OC)cc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1504972
Phase Preclinical
Structure Type MOL
InChI Key JPFZAWURYODODY-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.54
ALogP
5
HBA
2
HBD
76.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O4
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.54

Activity Summary

EC50 5 meas. best 5.39
IC50 3 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.39 4.91 4047.0 2
Unchecked
CHEMBL612545
 IC50 5.26 5.26 5438.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.16 5.16 6865.0 1
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 4.92 4.92 12034.0 1
Insulin-degrading enzyme
CHEMBL1293287
 EC50 4.68 4.68 20750.0 1
Streptococcus
CHEMBL612313
 EC50 4.59 4.59 25776.0 1
HEK293
CHEMBL614818
 IC50 4.5 4.5 31391.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 4047.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 5438.0 nM 5.26 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -
Streptococcus sp. 'group A' EC50 = 6865.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 12034.0 nM 4.92 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based bi... -
Insulin-degrading enzyme EC50 = 20750.0 nM 4.68 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
Streptococcus EC50 = 25776.0 nM 4.59 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
HEK293 IC50 = 31391.0 nM 4.5 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
Streptokinase A EC50 = 37407.0 nM 4.43 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -

Data from ChEMBL 36 via Core Engine