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Compound Detail

CHEMBL139393

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O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139393
Phase Preclinical
Structure Type MOL
InChI Key ZIBMATWHOAGNTR-UHFFFAOYSA-N
3
Targets
17
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
0.12
ALogP
5
HBA
4
HBD
115.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H10N2O5S
MW 270.27
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.02

Activity Summary

Ki 14 meas. best 6.64
IC50 3 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.64 5.6443 230.0 7
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 6.54 5.68 290.0 4
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 Ki 4.23 4.23 59000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.4 mL.min-1.kg-1 -
F 56.0 % Eutheria
T1/2 2.8 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 230.0 nM 6.64 Inhibition of PTP1B I219A mutant 16716588
Tyrosine-protein phosphatase non-receptor type 1 Ki = 290.0 nM 6.54 Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP... 12238924
Tyrosine-protein phosphatase non-receptor type 2 Ki = 290.0 nM 6.54 Inhibition of PTPN2 19810703
Tyrosine-protein phosphatase non-receptor type 1 Ki = 290.0 nM 6.54 Inhibition of PTP1B (1 to 321 residues) (unknown origin) expressed in Escherichi... 32871344
Tyrosine-protein phosphatase non-receptor type 2 Ki = 710.0 nM 6.15 Inhibition of TCPTP I220A mutant 16716588
Tyrosine-protein phosphatase non-receptor type 1 Ki = 4700.0 nM 5.33 Inhibition of human recombinant Protein-tyrosine phosphatase 1B. 12238924
Tyrosine-protein phosphatase non-receptor type 1 Ki = 6000.0 nM 5.22 Inhibition of wild type PTP1B 16716588
Tyrosine-protein phosphatase non-receptor type 2 Ki = 9400.0 nM 5.03 Inhibition of T cell protein tyrosine phosphatase (TC-PTP) at pH 7.0 12238924
Tyrosine-protein phosphatase non-receptor type 2 Ki = 10000.0 nM 5.0 Inhibition of TCPTP 16716588
Tyrosine-protein phosphatase non-receptor type 1 Ki = 11500.0 nM 4.94 Inhibition of PTP1B after 10 mins 17368023
Tyrosine-protein phosphatase non-receptor type 1 Ki = 50118.72 nM 4.3 Inhibition of PTP1B 19385614
Receptor-type tyrosine-protein phosphatase C Ki = 59000.0 nM 4.23 Inhibition of PTPRC 19810703

Literature References

PubMed DOI Target Context # Activities
12238924 10.1021/jm0209026 ADMET 4
16716588 10.1016/j.bmcl.2006.05.011 Tyrosine-protein phosphatase non-receptor type 1 4
16716588 10.1016/j.bmcl.2006.05.011 Unchecked 3
16716588 10.1016/j.bmcl.2006.05.011 Tyrosine-protein phosphatase non-receptor type 2 2
17368023 10.1016/j.bmcl.2007.02.069 Tyrosine-protein phosphatase non-receptor type 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
12238924 10.1021/jm0209026 Tyrosine-protein phosphatase non-receptor type 1 2
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 2 1
32871344 10.1016/j.ejmech.2020.112742 Tyrosine-protein phosphatase non-receptor type 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30108832 10.1039/C7MD00126F No relevant target 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase alpha 1
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 6 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase F 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase epsilon 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase beta 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase C 1
19269068 10.1016/j.ejmech.2009.02.011 Tyrosine-protein phosphatase non-receptor type 1 1
19385614 10.1021/jm801444x Tyrosine-protein phosphatase non-receptor type 1 1
17728130 10.1016/j.bmcl.2007.08.019 Tyrosine-protein phosphatase non-receptor type 1 1

Data from ChEMBL 36 via Core Engine