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Compound Detail

CHEMBL1361740

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CCn1nc(C)cc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1361740
Phase Preclinical
Structure Type MOL
InChI Key LAJNPBGTUNSKGJ-UHFFFAOYSA-N
10
Targets
14
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.52
ALogP
10
HBA
0
HBD
104.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H13N7O2S2
MW 351.42
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.62

Activity Summary

EC50 10 meas. best 6.12
IC50 4 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.12 5.6333 759.0 3
CHO
CHEMBL613853
 IC50 5.97 5.97 1080.0 1
BJ
CHEMBL614358
 EC50 5.68 5.4267 2091.0 3
Heat shock factor protein 1
CHEMBL5313
 EC50 5.54 5.54 2903.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.27 5.27 5355.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.19 5.19 6514.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.15 5.15 7065.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.13 5.13 7340.0 1
Streptococcus
CHEMBL612313
 EC50 4.91 4.91 12370.0 1
Beta Lactamase
CHEMBL1293246
 IC50 4.34 4.34 46049.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 759.0 nM 6.12 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
CHO IC50 = 1080.0 nM 5.97 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
BJ EC50 = 2091.0 nM 5.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Heat shock factor protein 1 EC50 = 2903.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked EC50 = 3073.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 3465.0 nM 5.46 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5370.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Type-1 angiotensin II receptor IC50 = 5355.0 nM 5.27 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Streptokinase A EC50 = 6514.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 7065.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 7268.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Toll-like receptor 9 IC50 = 7340.0 nM 5.13 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Streptococcus EC50 = 12370.0 nM 4.91 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Beta Lactamase IC50 = 46049.0 nM 4.34 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine