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Compound Detail

CHEMBL598663

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COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598663
Phase Preclinical
Structure Type MOL
InChI Key MSOUCVXDWWIFTI-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.79
ALogP
7
HBA
2
HBD
103.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O4S
MW 344.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.13

Activity Summary

IC50 8 meas. best 6.03
EC50 2 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.03 5.955 935.0 2
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 5.67 5.585 2160.0 2
Phospholipase A-2-activating protein
CHEMBL6114
 IC50 5.66 5.66 2200.0 1
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4030.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 5.32 5.32 4800.0 2
Unchecked
CHEMBL612545
 EC50 4.79 4.79 16200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 935.0 nM 6.03 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
Trypanosoma brucei brucei IC50 = 1330.0 nM 5.88 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
Alkaline phosphatase, germ cell type IC50 = 2160.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Phospholipase A-2-activating protein IC50 = 2200.0 nM 5.66 Inhibition of PLAP by analogous luminescence assay 20031422
Alkaline phosphatase, germ cell type IC50 = 3140.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Unchecked IC50 = 4030.0 nM 5.39 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 4800.0 nM 5.32 Inhibition of TNAP by analogous luminescence assay 20031422
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 4820.0 nM 5.32 PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Ass... -
Unchecked EC50 = 16200.0 nM 4.79 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2094269 Trypanosoma brucei brucei 2
20031422 10.1016/j.bmc.2009.12.012 Phospholipase A-2-activating protein 1
20031422 10.1016/j.bmc.2009.12.012 Alkaline phosphatase, tissue-nonspecific isozyme 1
20031422 10.1016/j.bmc.2009.12.012 Unchecked 1
- 10.6019/CHEMBL2094269 MRC5 1

Data from ChEMBL 36 via Core Engine