Compound Detail
CHEMBL2017855
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COc1ccc(C(Cc2ccc(-c3nc(C(=O)O)cs3)cc2)c2nc(-c3cccc(F)c3)no2)cc1
Basic Information
| ChEMBL ID | CHEMBL2017855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQGLHEJGIKPTFZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
6.08
ALogP
7
HBA
1
HBD
98.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 6.3 | 6.3 | 500.0 | 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 | = | 500.0 | nM | 6.3 | Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-n... | 22424978 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22424978 | 10.1016/j.bmcl.2012.02.070 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 22424978 | 10.1016/j.bmcl.2012.02.070 | ADMET | 1 |
| 22424978 | 10.1016/j.bmcl.2012.02.070 | Liver | 1 |
| 22424978 | 10.1016/j.bmcl.2012.02.070 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine