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Compound Detail

CHEMBL1383090

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CCOc1ccccc1C1C2=C(O)OCC2=Nc2cc3c(cc21)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1383090
Phase Preclinical
Structure Type MOL
InChI Key MTLWDRFVKKEAFT-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.83
ALogP
6
HBA
1
HBD
69.5
PSA (Ų)
0.91
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 C20H17NO5
MW 351.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.05

Activity Summary

EC50 4 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.36 6.2233 442.0 3
Unchecked
CHEMBL612545
 EC50 6.33 6.33 468.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 442.0 nM 6.36 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 442.0 nM 6.36 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 468.0 nM 6.33 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1113.0 nM 5.95 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine