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Compound Detail

CHEMBL3393171

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Nc1c[nH]c(=O)c2cc(-c3ccccc3)sc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393171
Phase Preclinical
Structure Type MOL
InChI Key FBVOPOZVLBHOHR-UHFFFAOYSA-N
4
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

242.3
MW (Da)
2.84
ALogP
3
HBA
2
HBD
58.9
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2OS
MW 242.30
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.84

Activity Summary

IC50 15 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein tyrosine phosphatase type IVA 2
CHEMBL1075105
 IC50 6.89 6.6667 130.0 3
Protein tyrosine phosphatase type IVA 1
CHEMBL1075169
 IC50 6.89 6.145 130.0 4
Protein tyrosine phosphatase type IVA 3
CHEMBL4162
 IC50 6.89 6.724 128.0 5
SARS-CoV-2
CHEMBL4303835
 IC50 5.28 5.28 5260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein tyrosine phosphatase type IVA 3 IC50 = 128.0 nM 6.89 Inhibition of full length human fusion His6 tagged PRL3 expressed in Escherichia... 25159123
Protein tyrosine phosphatase type IVA 3 IC50 = 130.0 nM 6.89 Inhibition of recombinant human His-6-tagged PTP4A3 expressed in Escherichia col... 31307888
Protein tyrosine phosphatase type IVA 1 IC50 = 130.0 nM 6.89 Inhibition of full-length human brain His6-tagged PRL-1 expressed in Escherichia... 33766767
Protein tyrosine phosphatase type IVA 2 IC50 = 130.0 nM 6.89 Inhibition of human His6-tagged PRL-2 expressed in Escherichia coli using TAMRA-... 33766767
Protein tyrosine phosphatase type IVA 3 IC50 = 132.0 nM 6.88 In Vitro Biochemical Evaluation: The in vitro biochemical evaluation of all comp... -
Protein tyrosine phosphatase type IVA 1 IC50 = 170.0 nM 6.77 Inhibition of recombinant human His-6-tagged PTP4A1 expressed in Escherichia col... 31307888
Protein tyrosine phosphatase type IVA 1 IC50 = 173.0 nM 6.76 Inhibition of full length human fusion His6 tagged PRL1 expressed in Escherichia... 25159123
Protein tyrosine phosphatase type IVA 3 IC50 = 240.0 nM 6.62 Inhibition of PRL3 (unknown origin) using DiFMUP as fluorogenic phosphate substr... 25159123
Protein tyrosine phosphatase type IVA 2 IC50 = 277.0 nM 6.56 Inhibition of human PRL2 expressed in Escherichia coli using TAMRA-Thr-Ala-Asp-I... 25159123
Protein tyrosine phosphatase type IVA 2 IC50 = 280.0 nM 6.55 Inhibition of recombinant human His-6-tagged PTP4A2 expressed in Escherichia col... 31307888
Protein tyrosine phosphatase type IVA 3 IC50 = 460.0 nM 6.34 Inhibition of full-length human heart His6-tagged PRL-3 expressed in Escherichia... 33766767
SARS-CoV-2 IC50 = 5260.0 nM 5.28 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 5260.0 nM 5.28 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
Protein tyrosine phosphatase type IVA 1 IC50 = 70000.0 nM 4.16 Inhibition of PRL1 (unknown origin) using DiFMUP as fluorogenic phosphate substr... 25159123

Literature References

PubMed DOI Target Context # Activities
25159123 10.1016/j.ejmech.2014.08.060 HEK293 5
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 3 4
31191869 10.1039/C9MD00175A Protein tyrosine phosphatase type IVA 3 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
25159123 10.1016/j.ejmech.2014.08.060 Unchecked 3
31191869 10.1039/C9MD00175A NON-PROTEIN TARGET 3
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 2 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL5724709 Fibroblast 2
25159123 10.1016/j.ejmech.2014.08.060 Protein tyrosine phosphatase type IVA 1 2
31307888 10.1016/j.bmcl.2019.06.048 Protein tyrosine phosphatase type IVA 1 1
31307888 10.1016/j.bmcl.2019.06.048 Protein tyrosine phosphatase type IVA 2 1
31307888 10.1016/j.bmcl.2019.06.048 Protein tyrosine phosphatase type IVA 3 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
31191869 10.1039/C9MD00175A No relevant target 1
31191869 10.1039/C9MD00175A Unchecked 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine