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Compound Detail

CHEMBL1454557

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Cc1onc(-c2c(F)cccc2Cl)c1C(=O)ON=C(N)c1ccc([N+](=O)[O-])o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1454557
Phase Preclinical
Structure Type MOL
InChI Key LIMUDLDOWYWPIX-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.7
MW (Da)
3.42
ALogP
8
HBA
1
HBD
147.0
PSA (Ų)
0.22
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 C16H10ClFN4O6
MW 408.73
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.93

Activity Summary

EC50 2 meas. best 7.82
IC50 2 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.82 6.36 15.0 2
Unchecked
CHEMBL612545
 IC50 5.28 5.06 5300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 15.0 nM 7.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked IC50 = 5300.0 nM 5.28 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked EC50 = 12707.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 14380.0 nM 4.84 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine