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Compound Detail

CHEMBL1990919

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COc1cc(C(=O)N/N=C/c2sccc2C)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1990919
Phase Preclinical
Structure Type MOL
InChI Key FKFYQEWXJSWQAT-RQZCQDPDSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.85
ALogP
6
HBA
1
HBD
69.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2O4S
MW 334.40
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.48

Activity Summary

EC50 7 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.94 6.5825 114.0 4
BJ
CHEMBL614358
 EC50 6.38 6.0567 421.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 114.0 nM 6.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 219.0 nM 6.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 292.0 nM 6.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
BJ EC50 = 421.0 nM 6.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 636.0 nM 6.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 650.0 nM 6.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2573.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine