Compound Detail
CHEMBL446573
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COc1ccccc1CC(NC(=O)CCCC[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL446573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNIUSSTWACIPRX-OLHYUIGVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
690.0
MW (Da)
9.53
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.34 | 5.34 | 4560.0 | 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 | = | 450.0 | nM | 6.35 | Inhibition of TCPTP by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of PTP1B by pNPP assay | 18707891 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 4560.0 | nM | 5.34 | 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