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

CHEMBL3197433

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
COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3197433
Phase Preclinical
Structure Type MOL
InChI Key ZKKUAXMYCWXKSZ-YDZHTSKRSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
3.58
ALogP
10
HBA
3
HBD
122.4
PSA (Ų)
0.30
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 C22H22N8O2
MW 430.47
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.84

Activity Summary

EC50 8 meas. best 6.9
IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.9 5.384 127.0 5
Unchecked
CHEMBL612545
 IC50 6.7 6.26 200.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.77 5.77 1700.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.71 5.71 1967.0 1
Streptococcus
CHEMBL612313
 EC50 5.38 5.38 4146.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 127.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 200.0 nM 6.7 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 1500.0 nM 5.82 PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin... -
Streptococcus sp. 'group A' EC50 = 1700.0 nM 5.77 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptokinase A EC50 = 1967.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 4146.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 4280.0 nM 5.37 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 5090.0 nM 5.29 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
Unchecked EC50 = 8276.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 52893.0 nM 4.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine