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Compound Detail

CHEMBL584458

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CCN1C(=Cc2sc3ccccc3[n+]2C)C=Cc2cccc(C)c21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584458
Phase Preclinical
Structure Type MOL
InChI Key FDNJYUHIYBSXFI-UHFFFAOYSA-M
Parent Compound CHEMBL193627
Active Moiety CHEMBL193627
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.5
MW (Da)
4.93
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21IN2S
MW 460.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.69

Activity Summary

EC50 13 meas. best 7.27
IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.27 5.8917 54.0 6
Plasmodium falciparum
CHEMBL364
 EC50 7.18 6.91 65.4 2
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1012.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.61 5.02 2434.0 2
Streptokinase A
CHEMBL1293228
 EC50 5.42 5.42 3836.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.39 5.39 4076.0 1
Streptococcus
CHEMBL612313
 EC50 5.05 5.05 8990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 54.0 nM 7.27 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Plasmodium falciparum EC50 = 65.4 nM 7.18 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked EC50 = 142.0 nM 6.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Plasmodium falciparum EC50 = 227.6 nM 6.64 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 1012.0 nM 6.0 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked EC50 = 1859.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
ATP-dependent molecular chaperone HSP82 EC50 = 2434.0 nM 5.61 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked EC50 = 3144.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Streptokinase A EC50 = 3836.0 nM 5.42 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 4076.0 nM 5.39 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 6428.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Streptococcus EC50 = 8990.0 nM 5.05 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 15527.0 nM 4.81 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
ATP-dependent molecular chaperone HSP82 EC50 = 37251.0 nM 4.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -

Literature References

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

Data from ChEMBL 36 via Core Engine