Compound Detail
CHEMBL2205887
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nnsc5C[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2205887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNGZLVHEIUIMFK-GBDGOIJOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
442.7
MW (Da)
6.27
ALogP
4
HBA
1
HBD
63.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.44 | 4.44 | 36580.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.4 | 4.4 | 39440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 36580.0 | nM | 4.44 | Inhibition of TCPTP by para-nitrophenyl phosphate release assay | 23067554 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 39440.0 | nM | 4.4 | Inhibition of PTP1B by para-nitrophenyl phosphate release assay | 23067554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23067554 | 10.1016/j.bmcl.2012.09.040 | Unchecked | 1 |
| 23067554 | 10.1016/j.bmcl.2012.09.040 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 23067554 | 10.1016/j.bmcl.2012.09.040 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine