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Compound Detail

CHEMBL215335

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O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)CC(=O)O)cc2)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215335
Phase Preclinical
Structure Type MOL
InChI Key UYGDTHQGIZMLJM-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

458.2
MW (Da)
2.75
ALogP
6
HBA
4
HBD
150.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12BrNO8S
MW 458.24
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

Ki 6 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 Ki 6.85 6.8 140.0 2
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 Ki 6.85 6.8 140.0 2
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 Ki 4.48 4.48 33000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 Ki = 140.0 nM 6.85 Inhibition of PTP1B 16806920
Tyrosine-protein phosphatase non-receptor type 2 Ki = 140.0 nM 6.85 Inhibition of PTPN2 19810703
Tyrosine-protein phosphatase non-receptor type 2 Ki = 180.0 nM 6.75 Inhibition of TCPTP 16806920
Tyrosine-protein phosphatase non-receptor type 1 Ki = 180.0 nM 6.75 Inhibition of PTPN1 19810703
Receptor-type tyrosine-protein phosphatase C Ki = 33000.0 nM 4.48 Inhibition of CD45 16806920
Receptor-type tyrosine-protein phosphatase C Ki = 33000.0 nM 4.48 Inhibition of PTPRC 19810703

Literature References

PubMed DOI Target Context # Activities
16806920 10.1016/j.bmcl.2006.06.051 Tyrosine-protein phosphatase non-receptor type 1 1
16806920 10.1016/j.bmcl.2006.06.051 Receptor-type tyrosine-protein phosphatase C 1
16806920 10.1016/j.bmcl.2006.06.051 Receptor-type tyrosine-protein phosphatase F 1
16806920 10.1016/j.bmcl.2006.06.051 Tyrosine-protein phosphatase non-receptor type 2 1
16806920 10.1016/j.bmcl.2006.06.051 Unchecked 1
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 2 1
19810703 10.1021/jm9008899 Tyrosine-protein phosphatase non-receptor type 1 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase C 1
19810703 10.1021/jm9008899 Receptor-type tyrosine-protein phosphatase F 1

Data from ChEMBL 36 via Core Engine