Compound Detail
CHEMBL1241315
OXALYLAMINOBENZOIC ACID Enter ChEMBL ID:
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CCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1241315 |
| Name | OXALYLAMINOBENZOIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKPFVUCQPXAMRL-HSZRJFAPSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
661.7
MW (Da)
2.92
ALogP
9
HBA
4
HBD
200.1
PSA (Ų)
0.12
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.42
Ki 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
| Receptor-type tyrosine-protein phosphatase F CHEMBL3521 | IC50 | 6.39 | 6.39 | 410.0 | 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 | = | 18.0 | nM | 7.75 | Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry | 20627471 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry | 20627471 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 65.0 | nM | 7.19 | Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry | 20627471 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 136.0 | nM | 6.87 | Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry | 20627471 |
| Receptor-type tyrosine-protein phosphatase F | IC50 | = | 410.0 | nM | 6.39 | Inhibition of human recombinant LAR after 30 mins by spectrophotometry | 20627471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20627471 | 10.1016/j.ejmech.2010.05.020 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 20627471 | 10.1016/j.ejmech.2010.05.020 | Tyrosine-protein phosphatase non-receptor type 2 | 2 |
| 20627471 | 10.1016/j.ejmech.2010.05.020 | Receptor-type tyrosine-protein phosphatase F | 1 |
Data from ChEMBL 36 via Core Engine