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Compound Detail

CHEMBL1470321

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Cc1cccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1470321
Phase Preclinical
Structure Type MOL
InChI Key PLKLULXRWFMWEX-IBGZPJMESA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
4.16
ALogP
7
HBA
1
HBD
111.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N3O5S
MW 457.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.15

Activity Summary

EC50 6 meas. best 5.82
IC50 2 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.06 6.06 870.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.82 5.615 1499.0 2
Heat shock factor protein 1
CHEMBL5313
 EC50 5.66 5.66 2194.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.44 5.44 3644.0 1
Protein RecA
CHEMBL1741171
 EC50 5.27 5.27 5420.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.08 5.08 8248.0 1
Streptococcus
CHEMBL612313
 EC50 4.99 4.99 10224.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 870.0 nM 6.06 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Streptokinase A EC50 = 1499.0 nM 5.82 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Heat shock factor protein 1 EC50 = 2194.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Tyrosine-protein kinase JAK2 IC50 = 3644.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
Streptokinase A EC50 = 3878.0 nM 5.41 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Protein RecA EC50 = 5420.0 nM 5.27 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Streptococcus sp. 'group A' EC50 = 8248.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 10224.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4888484 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine