Compound Detail
CHEMBL230325
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)COc1c(C(=O)O)sc(-c2cccc(NCC3CCN(C(=O)Nc4ccccc4)CC3)c2)c1Br
Basic Information
| ChEMBL ID | CHEMBL230325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOCXBGXAVDCTED-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
588.5
MW (Da)
5.70
ALogP
6
HBA
4
HBD
128.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 7.0 | nM | 8.15 | Inhibition of human recombinant PTP1B | 17705360 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17705360 | 10.1021/jm0702478 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine