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Compound Detail

CHEMBL1974450

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Cc1cc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)c(O)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1974450
Phase Preclinical
Structure Type MOL
InChI Key UWAVIMYBYIBZPT-ZMOGYAJESA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
3.78
ALogP
8
HBA
1
HBD
119.8
PSA (Ų)
0.28
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 C23H18N4O5
MW 430.42
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.43

Activity Summary

IC50 7 meas. best 5.79
EC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.79 5.79 1638.9 1
Unchecked
CHEMBL612545
 EC50 5.33 4.915 4710.0 2
Phospholipase A2
CHEMBL4426
 IC50 4.98 4.93 10500.0 2
Cysteine protease ATG4B
CHEMBL1741221
 IC50 4.76 4.7 17200.0 2
Unchecked
CHEMBL612545
 IC50 4.25 4.23 56510.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 1638.88 nM 5.79 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Unchecked EC50 = 4710.0 nM 5.33 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Phospholipase A2 IC50 = 10500.0 nM 4.98 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -
Phospholipase A2 IC50 = 13100.0 nM 4.88 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors ... -
Cysteine protease ATG4B IC50 = 17200.0 nM 4.76 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -
Cysteine protease ATG4B IC50 = 22800.0 nM 4.64 PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for i... -
Unchecked EC50 = 31734.0 nM 4.5 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
Unchecked IC50 = 56510.0 nM 4.25 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 61360.0 nM 4.21 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine