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Compound Detail

CHEMBL1876078

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CCCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1876078
Phase Preclinical
Structure Type MOL
InChI Key ZCFXIPSPKDGCHW-LICLKQGHSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

344.3
MW (Da)
2.69
ALogP
6
HBA
2
HBD
126.8
PSA (Ų)
0.45
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 C16H16N4O5
MW 344.33
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.08

Activity Summary

EC50 5 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.91 6.09 123.0 4
Unchecked
CHEMBL612545
 EC50 4.58 4.58 26499.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 123.0 nM 6.91 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 380.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 534.0 nM 6.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 17183.0 nM 4.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 26499.0 nM 4.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine