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

CHEMBL1307769

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
CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1307769
Phase Preclinical
Structure Type MOL
InChI Key GVUJCIMICCVZOK-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
4.37
ALogP
7
HBA
0
HBD
55.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5OS
MW 379.49
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.03

Activity Summary

EC50 9 meas. best 6.77
IC50 3 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.77 5.872 170.0 5
Unchecked
CHEMBL612545
 IC50 5.73 4.9067 1870.0 3
Streptokinase A
CHEMBL1293228
 EC50 5.21 5.21 6205.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.16 5.16 6860.0 1
Streptococcus
CHEMBL612313
 EC50 5.06 5.06 8669.0 1
Estrogen receptor
CHEMBL206
 EC50 4.74 4.74 18160.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 170.0 nM 6.77 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 214.0 nM 6.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 346.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 1870.0 nM 5.73 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Streptokinase A EC50 = 6205.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 6860.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 8669.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 8941.0 nM 5.05 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Estrogen receptor EC50 = 18160.55 nM 4.74 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose ... -
Unchecked IC50 = 20400.0 nM 4.69 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 39200.0 nM 4.41 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -
Unchecked IC50 = 49900.0 nM 4.3 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine