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Compound Detail

CHEMBL579318

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Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL579318
Phase Preclinical
Structure Type MOL
InChI Key HSYUWLOZMGPYKC-UHFFFAOYSA-N
10
Targets
21
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
2.69
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O4
MW 346.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.74

Activity Summary

IC50 11 meas. best 6.8
EC50 10 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 7.19 7.19 63.9 1
Unchecked
CHEMBL612545
 EC50 6.9 6.79 127.0 3
Unchecked
CHEMBL612545
 IC50 6.8 5.5225 157.7 8
Heat shock factor protein 1
CHEMBL5313
 EC50 6.52 6.52 304.0 1
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.24 6.24 581.0 1
Streptokinase A
CHEMBL1293228
 EC50 6.05 6.05 882.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.88 5.88 1314.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.82 5.79 1503.0 2
Streptococcus
CHEMBL612313
 EC50 5.59 5.59 2560.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 5.44 5.44 3655.0 1
Nuclear receptor coactivator 3
CHEMBL1293301
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 63.9 nM 7.19 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 127.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 145.0 nM 6.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked IC50 = 157.68 nM 6.8 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 232.0 nM 6.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Heat shock factor protein 1 EC50 = 304.0 nM 6.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Sphingosine 1-phosphate receptor 4 IC50 = 581.0 nM 6.24 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Streptokinase A EC50 = 882.0 nM 6.05 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Streptococcus sp. 'group A' EC50 = 1314.0 nM 5.88 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 1480.0 nM 5.83 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Plasmodium falciparum EC50 = 1503.0 nM 5.82 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 1750.0 nM 5.76 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Streptococcus EC50 = 2560.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Sphingosine 1-phosphate receptor 1 IC50 = 3655.0 nM 5.44 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -
Nuclear receptor coactivator 3 IC50 = 4300.0 nM 5.37 PUBCHEM_BIOASSAY: Fluorescence for the identification of compounds that decrease... -
Unchecked IC50 = 4690.0 nM 5.33 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 5990.0 nM 5.22 PUBCHEM_BIOASSAY: uHTS fluorescence for the identification of compounds that dec... -
Unchecked IC50 = 7670.0 nM 5.12 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 9780.0 nM 5.01 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -

Literature References

PubMed DOI Target Context # Activities
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Huh-7 1
18579783 10.1073/pnas.0802982105 Unchecked 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine