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Compound Detail

CHEMBL1324005

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Cc1cccc(Cc2cnc(N3C(=N)SC(C)C3=O)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1324005
Phase Preclinical
Structure Type MOL
InChI Key MHFJPGDMYSQGCH-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
3.45
ALogP
5
HBA
1
HBD
57.0
PSA (Ų)
0.94
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 C15H15N3OS2
MW 317.44
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.33

Activity Summary

EC50 5 meas. best 6.88
IC50 3 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 6.88 6.88 131.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 6.75 6.75 179.0 1
G-protein coupled receptor 55
CHEMBL1075322
 IC50 6.07 6.07 847.3 1
Unchecked
CHEMBL612545
 EC50 5.72 5.67 1907.0 2
Kappa-type opioid receptor
CHEMBL237
 IC50 5.25 5.25 5680.0 1
Streptococcus
CHEMBL612313
 EC50 5.11 5.11 7824.0 1
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.66 4.66 21900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 131.0 nM 6.88 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 179.0 nM 6.75 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
G-protein coupled receptor 55 IC50 = 847.3 nM 6.07 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -
Unchecked EC50 = 1907.0 nM 5.72 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 2409.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Kappa-type opioid receptor IC50 = 5680.0 nM 5.25 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Streptococcus EC50 = 7824.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
C-C chemokine receptor type 6 IC50 = 21900.0 nM 4.66 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -

Data from ChEMBL 36 via Core Engine