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Compound Detail

CHEMBL566064

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O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL566064
Phase Preclinical
Structure Type MOL
InChI Key SULMLRBYXGQSKE-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
4.69
ALogP
6
HBA
1
HBD
79.4
PSA (Ų)
0.62
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 C20H21N3O3S3
MW 447.61
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.59

Activity Summary

EC50 5 meas. best 5.63
IC50 2 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.63 5.405 2328.0 2
Unchecked
CHEMBL612545
 IC50 5.1 5.1 8000.0 1
Cruzipain
CHEMBL3563
 IC50 4.92 4.92 12000.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2
CHEMBL2095163
 EC50 4.83 4.83 14620.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1
CHEMBL2095162
 EC50 4.78 4.78 16530.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3
CHEMBL2095161
 EC50 4.76 4.76 17420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2328.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 6608.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of Beta-lactamase AmpC by quantitative high throughput screening 19908840
Cruzipain IC50 = 12000.0 nM 4.92 Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorim... 19908840
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 EC50 = 14620.0 nM 4.83 PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for ... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 EC50 = 16530.0 nM 4.78 PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for ... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 EC50 = 17420.0 nM 4.76 PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for ... -

Literature References

PubMed DOI Target Context # Activities
19908840 10.1021/jm901070c Cruzipain 2
19908840 10.1021/jm901070c Unchecked 1

Data from ChEMBL 36 via Core Engine