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Compound Detail

CHEMBL592869

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Cc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL592869
Phase Preclinical
Structure Type MOL
InChI Key JQXFBAGVXOGSNK-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
2.48
ALogP
6
HBA
2
HBD
83.3
PSA (Ų)
0.39
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 C14H14N2O3S
MW 290.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.00

Activity Summary

IC50 8 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alkaline phosphatase, germ cell type
CHEMBL3402
 IC50 6.22 5.9133 600.0 3
Phospholipase A-2-activating protein
CHEMBL6114
 IC50 5.6 5.6 2500.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 IC50 5.24 5.1267 5760.0 3
Intestinal-type alkaline phosphatase
CHEMBL5573
 IC50 4.3 4.3 49500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alkaline phosphatase, germ cell type IC50 = 600.0 nM 6.22 Inhibition of GCAP by analogous luminescence assay 20031422
Alkaline phosphatase, germ cell type IC50 = 1210.0 nM 5.92 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Phospholipase A-2-activating protein IC50 = 2500.0 nM 5.6 Inhibition of PLAP by analogous luminescence assay 20031422
Alkaline phosphatase, germ cell type IC50 = 2490.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of ... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 5760.0 nM 5.24 PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Ass... -
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 8600.0 nM 5.07 Inhibition of TNAP by analogous luminescence assay 20031422
Alkaline phosphatase, tissue-nonspecific isozyme IC50 = 8610.0 nM 5.07 PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Ass... -
Intestinal-type alkaline phosphatase IC50 = 49500.0 nM 4.3 Inhibition of IAP by analogous luminescence assay 20031422

Literature References

PubMed DOI Target Context # Activities
20031422 10.1016/j.bmc.2009.12.012 Unchecked 2
25581017 10.1021/jm5018187 Krueppel-like factor 10 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 Intestinal-type alkaline phosphatase 1
20031422 10.1016/j.bmc.2009.12.012 Alkaline phosphatase, germ cell type 1

Data from ChEMBL 36 via Core Engine