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Compound Detail

CHEMBL1232829

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CCc1oc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1232829
Phase Preclinical
Structure Type MOL
InChI Key SXKBTDJJEQQEGE-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

741.5
MW (Da)
6.51
ALogP
9
HBA
3
HBD
155.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H19Br2N3O7S3
MW 741.46
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.88

Activity Summary

IC50 8 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.7 5.2117 2000.0 6
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.51 5.51 3100.0 1
RuvB-like 1
CHEMBL3259467
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 2000.0 nM 5.7 Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP ... 28134521
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 3100.0 nM 5.51 Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... 33210922
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 6810.0 nM 5.17 Inhibition of PTP1B (unknown origin) using nitrophenyl phosphate as substrate af... 24593120
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8000.0 nM 5.1 Inhibition of PTP1B 21420867
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8000.0 nM 5.1 Inhibition of recombinant human PTP1B assessed as inhibition of hydrolysis of pN... 23499238
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8000.0 nM 5.1 Allosteric inhibition of PTP1B (unknown origin) using pNPP as substrate 32460492
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 8000.0 nM 5.1 Inhibition of PTP1B (unknown origin) 34246920
RuvB-like 1 IC50 = 15000.0 nM 4.82 Inhibition of RUVBL1 (unknown origin) 35364523

Literature References

PubMed DOI Target Context # Activities
21420867 10.1016/j.bmc.2011.02.047 Tyrosine-protein phosphatase non-receptor type 1 1
23499238 10.1016/j.bmcl.2013.02.073 Tyrosine-protein phosphatase non-receptor type 1 1
24593120 10.1021/np4009078 Tyrosine-protein phosphatase non-receptor type 1 1
28134521 10.1021/acs.jnatprod.6b01073 Tyrosine-protein phosphatase non-receptor type 1 1
32460492 10.1021/acs.jmedchem.0c00249 Tyrosine-protein phosphatase non-receptor type 1 1
33210922 10.1021/acs.jmedchem.0c01265 Tyrosine-protein phosphatase non-receptor type 11 1
34246920 10.1016/j.bmc.2021.116295 Tyrosine-protein phosphatase non-receptor type 1 1
35364523 10.1016/j.bmc.2022.116726 RuvB-like 1 1

Data from ChEMBL 36 via Core Engine