Compound Detail
CHEMBL303333
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CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL303333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UESXELNYBIOROE-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
3.64
ALogP
5
HBA
4
HBD
153.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 6.2 | 6.04 | 631.0 | 3 |
| Receptor-type tyrosine-protein phosphatase alpha CHEMBL3918 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.17 | 5.17 | 6700.0 | 1 |
| Receptor-type tyrosine-protein phosphatase F CHEMBL3521 | Ki | 4.53 | 4.53 | 29600.0 | 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 | = | 630.96 | nM | 6.2 | Inhibition of PTP1B | 19385614 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 1100.0 | nM | 5.96 | Binding affinity for Protein-tyrosine phosphatase 1B | 15214773 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 1100.0 | nM | 5.96 | In vitro inhibition of human protein-tyrosine phosphatase 1B. | 12747781 |
| Receptor-type tyrosine-protein phosphatase alpha | Ki | = | 1100.0 | nM | 5.96 | Inhibitory constant of compound against T cell protein tyrosine phosphatase was ... | 12747781 |
| Unchecked | Ki | = | 6700.0 | nM | 5.17 | Inhibitory constant of compound against leukocyte antigen related tyrosine phosp... | 12747781 |
| Receptor-type tyrosine-protein phosphatase F | Ki | = | 29600.0 | nM | 4.53 | Inhibitory constant of compound against SH2- domain-containing phospho tyrosine ... | 12747781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214773 | 10.1021/jm040031v | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12747781 | 10.1021/jm0205696 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12747781 | 10.1021/jm0205696 | Receptor-type tyrosine-protein phosphatase alpha | 1 |
| 12747781 | 10.1021/jm0205696 | Unchecked | 1 |
| 12747781 | 10.1021/jm0205696 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 12747781 | 10.1021/jm0205696 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 12747781 | 10.1021/jm0205696 | M-phase inducer phosphatase 3 | 1 |
| 12747781 | 10.1021/jm0205696 | Protein phosphatase 3 catalytic subunit alpha | 1 |
| 19385614 | 10.1021/jm801444x | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine