Compound Detail
CHEMBL502586
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL502586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJBAFGLYCZZECZ-HZGSLRQESA-N |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
604.8
MW (Da)
8.80
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Cholesteryl ester transfer protein CHEMBL3572 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.34 | 5.34 | 4580.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9337.83 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 10851.6 | ng.hr.mL-1 | Cavia porcellus |
| Cmax | 2093.15 | nM | Cavia porcellus |
| MRT | 14.95 | hr | Cavia porcellus |
| MRT | 23.39 | hr | Cavia porcellus |
| T1/2 | 18.75 | hr | Cavia porcellus |
| Tmax | 1.46 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 310.0 | nM | 6.51 | Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-... | 24480359 |
| Cholesteryl ester transfer protein | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl c... | 28802120 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 4580.0 | nM | 5.34 | Inhibition of PTP1B by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of TCPTP by pNPP assay | 18707891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28802120 | 10.1016/j.ejmech.2017.08.012 | Cavia porcellus | 16 |
| 28802120 | 10.1016/j.ejmech.2017.08.012 | Mus musculus | 4 |
| 28802120 | 10.1016/j.ejmech.2017.08.012 | Cholesteryl ester transfer protein | 2 |
| 28802120 | 10.1016/j.ejmech.2017.08.012 | No relevant target | 2 |
| 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 |
| 24480359 | 10.1016/j.ejmech.2013.12.049 | Protease | 1 |
Data from ChEMBL 36 via Core Engine