Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1315224

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2csc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1315224
Phase Preclinical
Structure Type MOL
InChI Key ZZJMGALGEWSUIJ-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
5.67
ALogP
4
HBA
2
HBD
75.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO4S
MW 409.51
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

EC50 7 meas. best 5.92
IC50 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptokinase A
CHEMBL1293228
 EC50 5.92 5.715 1207.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.76 5.76 1747.0 1
Unchecked
CHEMBL612545
 EC50 5.37 5.05 4298.0 3
Streptococcus
CHEMBL612313
 EC50 5.14 5.14 7235.0 1
Glutamate receptor ionotropic, NMDA 2C
CHEMBL4109
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptokinase A EC50 = 1207.0 nM 5.92 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 1747.0 nM 5.76 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 3115.0 nM 5.51 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Unchecked EC50 = 4298.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Streptococcus EC50 = 7235.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 11451.0 nM 4.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 14538.0 nM 4.84 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Glutamate receptor ionotropic, NMDA 2C IC50 = 42000.0 nM 4.38 Cell-Based Assay: The assay involves using a cell line that expresses the NR1 su... -

Data from ChEMBL 36 via Core Engine