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Compound Detail

CHEMBL1509707

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CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1509707
Phase Preclinical
Structure Type MOL
InChI Key VCGYNRNTEBKAIL-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
4.19
ALogP
8
HBA
2
HBD
110.0
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 C15H13N5O3S2
MW 375.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.35

Activity Summary

EC50 5 meas. best 6.0
IC50 5 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 6.04 6.04 902.3 1
Unchecked
CHEMBL612545
 EC50 6.0 5.05 995.0 4
HEK293
CHEMBL614818
 IC50 5.07 4.93 8606.0 3
HEK293
CHEMBL614818
 EC50 5.03 5.03 9400.0 1
Serine/threonine-protein kinase TAO2
CHEMBL4523465
 IC50 5.0 5.0 10100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 902.31 nM 6.04 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Unchecked EC50 = 995.0 nM 6.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
HEK293 IC50 = 8606.0 nM 5.07 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 9400.0 nM 5.03 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Serine/threonine-protein kinase TAO2 IC50 = 10100.0 nM 5.0 Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell... 27426302
HEK293 IC50 = 11146.5 nM 4.95 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
Unchecked EC50 = 14063.0 nM 4.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
HEK293 IC50 = 17053.36 nM 4.77 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Unchecked EC50 = 18171.0 nM 4.74 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 24762.0 nM 4.61 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Literature References

PubMed DOI Target Context # Activities
27426302 10.1016/j.bmcl.2016.07.016 Serine/threonine-protein kinase TAO2 1

Data from ChEMBL 36 via Core Engine