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Compound Detail

CHEMBL1311755

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CCCc1ccc(Oc2c(C)n[nH]c2-c2ccc(O)c(C)c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1311755
Phase Preclinical
Structure Type MOL
InChI Key BONHWABVHFBUKR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.85
ALogP
4
HBA
3
HBD
78.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2O3
MW 338.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.10

Activity Summary

EC50 2 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.36 5.335 4420.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4420.0 nM 5.36 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 4880.0 nM 5.31 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -

Data from ChEMBL 36 via Core Engine