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Compound Detail

CHEMBL601167

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COC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL601167
Phase Preclinical
Structure Type MOL
InChI Key HIOCJJAPBFRSHV-YBEGLDIGSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.27
ALogP
6
HBA
1
HBD
77.0
PSA (Ų)
0.63
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 C19H15FN2O4S
MW 386.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.68

Activity Summary

IC50 7 meas. best 6.01
EC50 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 6.01 6.01 975.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.97 5.885 1070.0 2
Plasmodium falciparum
CHEMBL364
 EC50 5.75 5.75 1788.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.6 5.6 2490.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 5.47 5.465 3390.0 2
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.29 4.29 50700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 975.0 nM 6.01 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 1070.0 nM 5.97 PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 1580.0 nM 5.8 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class o... -
Plasmodium falciparum EC50 = 1788.0 nM 5.75 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Dual specificity protein phosphatase 3 IC50 = 2490.0 nM 5.6 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3390.0 nM 5.47 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 3490.0 nM 5.46 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro d... -
Dual specificity protein phosphatase 6 IC50 = 50700.0 nM 4.29 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -

Literature References

PubMed DOI Target Context # Activities
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Huh-7 1
18579783 10.1073/pnas.0802982105 Unchecked 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine