Compound Detail
CHEMBL592245
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Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1N1CC(=O)NS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL592245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLNOMGVKHWICPM-NRFANRHFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
2.31
ALogP
6
HBA
3
HBD
141.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.5 | 7.0667 | 32.0 | 3 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of PTP1B (unknown origin) | 27526040 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of PTP1B | 20000419 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of PTP1B | 21420867 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of TCPTP | 20000419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20000419 | 10.1021/jm901090b | Unchecked | 1 |
| 20000419 | 10.1021/jm901090b | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 20000419 | 10.1021/jm901090b | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 21420867 | 10.1016/j.bmc.2011.02.047 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 27526040 | 10.1016/j.ejmech.2016.05.060 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine