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Compound Detail

CHEMBL1332955

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Cn1nc([N+](=O)[O-])nc1Sc1nnc(-c2ccccc2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1332955
Phase Preclinical
Structure Type MOL
InChI Key DKEDPTHWDLKTQQ-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

304.3
MW (Da)
1.92
ALogP
9
HBA
0
HBD
112.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H8N6O3S
MW 304.29
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -2.09

Activity Summary

EC50 7 meas. best 6.25
IC50 7 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.A1
CHEMBL614040
 IC50 6.36 6.36 437.6 1
BJ
CHEMBL614358
 EC50 6.25 5.4275 556.0 4
MDM2-MDMX
CHEMBL4106123
 IC50 5.21 5.21 6190.0 1
Unchecked
CHEMBL612545
 IC50 5.13 4.864 7439.0 5
Unchecked
CHEMBL612545
 EC50 4.99 4.975 10213.0 2
Protein RecA
CHEMBL1741171
 EC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.A1 IC50 = 437.58 nM 6.36 PUBCHEM_BIOASSAY: Confirmation of image-based Screening Assay for Inhibitors of ... -
BJ EC50 = 556.0 nM 6.25 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 2517.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 3150.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
MDM2-MDMX IC50 = 6190.0 nM 5.21 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 7439.0 nM 5.13 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 7970.0 nM 5.1 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked EC50 = 10213.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 11062.0 nM 4.96 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Protein RecA EC50 = 10900.0 nM 4.96 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 12300.0 nM 4.91 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 17800.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 37500.0 nM 4.43 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
BJ EC50 = 43940.0 nM 4.36 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine