Compound Detail
CHEMBL448797
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COc1cc(CC(NC(=O)CCCC[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(=O)O)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL448797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSBFYUNKENPLOT-UCZVHBIKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
720.0
MW (Da)
9.54
ALogP
5
HBA
3
HBD
105.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.9 | 5.9 | 1260.0 | 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 | = | 630.0 | nM | 6.2 | Inhibition of PTP1B by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 850.0 | nM | 6.07 | Inhibition of TCPTP by pNPP assay | 18707891 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1260.0 | nM | 5.9 | Inhibition of HIV1 His6-tagged integrase-human GST tagged LEDGF/p75 (373-442 res... | 23046280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18707891 | 10.1016/j.bmc.2008.07.080 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 23046280 | 10.1021/jm301226a | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine