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Compound Detail

CHEMBL1431151

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O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1431151
Phase Preclinical
Structure Type MOL
InChI Key HLVMCXIIKBEIJD-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
4.71
ALogP
5
HBA
2
HBD
89.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18N2O5
MW 414.42
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.07

Activity Summary

EC50 3 meas. best 5.63
IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 EC50 5.63 5.3467 2354.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 300.0 nM 6.52 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked EC50 = 2354.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 3018.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 12748.0 nM 4.89 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine