Compound Detail
CHEMBL3356396
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CC1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3356396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGGYIQWUUJPSKB-MRIFWDATSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
461.7
MW (Da)
6.67
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.15
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.9 | 4.9 | 12560.0 | 1 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 4.37 | 4.37 | 42920.0 | 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 | = | 2300.0 | nM | 5.64 | Inhibition of purified recombinant PTP1B catalytic domain (unknown origin) using... | 25497963 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 12560.0 | nM | 4.9 | Inhibition of TC-PTP (unknown origin) using pNPP as substrate by spectrophotomet... | 25497963 |
| M-phase inducer phosphatase 2 | IC50 | = | 42920.0 | nM | 4.37 | Inhibition of CDC25B (unknown origin) using pNPP as substrate by spectrophotomet... | 25497963 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25497963 | 10.1016/j.bmc.2014.11.031 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 25497963 | 10.1016/j.bmc.2014.11.031 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 25497963 | 10.1016/j.bmc.2014.11.031 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 25497963 | 10.1016/j.bmc.2014.11.031 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 25497963 | 10.1016/j.bmc.2014.11.031 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 25497963 | 10.1016/j.bmc.2014.11.031 | NON-PROTEIN TARGET | 1 |
| 25497963 | 10.1016/j.bmc.2014.11.031 | A549 | 1 |
| 25497963 | 10.1016/j.bmc.2014.11.031 | M-phase inducer phosphatase 2 | 1 |
Data from ChEMBL 36 via Core Engine