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Compound Detail

CHEMBL1995800

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N#C/C(=N/Nc1ccc(OC(F)(F)F)cc1)C(N)=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1995800
Phase Preclinical
Structure Type MOL
InChI Key TYHJLVQXPFKZIB-IUXPMGMMSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

288.2
MW (Da)
2.16
ALogP
5
HBA
2
HBD
83.4
PSA (Ų)
0.50
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 C10H7F3N4OS
MW 288.25
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.54

Activity Summary

IC50 5 meas. best 5.92
EC50 4 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.92 5.795 1190.0 2
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.91 5.595 1220.0 2
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.88 5.88 1310.0 1
Unchecked
CHEMBL612545
 EC50 5.78 5.305 1670.0 2
Neuropeptide Y receptor type 1
CHEMBL4777
 EC50 4.48 4.48 33309.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 4.35 4.35 44904.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1190.0 nM 5.92 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 1220.0 nM 5.91 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 1310.0 nM 5.88 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked EC50 = 1670.0 nM 5.78 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 2140.0 nM 5.67 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 5240.0 nM 5.28 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked EC50 = 14968.0 nM 4.83 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Neuropeptide Y receptor type 1 EC50 = 33309.0 nM 4.48 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-... -
Streptococcus sp. 'group A' EC50 = 44904.0 nM 4.35 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -

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