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

CHEMBL1452116

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
Cc1nc(-n2nc3c(c2O)CCCC3)[nH]c(=O)c1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1452116
Phase Preclinical
Structure Type MOL
InChI Key YBWRECZKQSFDCZ-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
2.44
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.77
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 C19H20N4O2
MW 336.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.18

Activity Summary

EC50 11 meas. best 6.27
IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.27 6.27 541.0 1
Unchecked
CHEMBL612545
 EC50 6.26 5.4329 554.0 7
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.94 5.94 1138.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.86 5.86 1392.0 1
Streptococcus
CHEMBL612313
 EC50 5.35 5.35 4469.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 4.85 4.85 14239.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent molecular chaperone HSP82 EC50 = 541.0 nM 6.27 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 554.0 nM 6.26 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 1059.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Streptococcus sp. 'group A' EC50 = 1138.0 nM 5.94 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 1170.0 nM 5.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Streptokinase A EC50 = 1392.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 4469.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked EC50 = 6764.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 8072.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Type-1 angiotensin II receptor IC50 = 14239.0 nM 4.85 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Unchecked EC50 = 14911.0 nM 4.83 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 16769.0 nM 4.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -

Data from ChEMBL 36 via Core Engine