Compound Detail
CHEMBL486382
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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](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL486382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIJYXULNPSFWEK-KDQGZELNSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
456.7
MW (Da)
7.23
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.3 | 5.3 | 5050.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Glycogen phosphorylase, muscle form CHEMBL4696 | IC50 | 4.68 | 4.67 | 21000.0 | 3 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.55 | 4.55 | 28300.0 | 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 | = | 5050.0 | nM | 5.3 | Inhibition of PTP1B by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of TCPTP by pNPP assay | 18707891 |
| Glycogen phosphorylase, muscle form | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate relea... | 18517260 |
| Glycogen phosphorylase, muscle form | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... | 21439694 |
| Glycogen phosphorylase, muscle form | IC50 | = | 22387.21 | nM | 4.65 | Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos... | 21439694 |
| Plasmodium falciparum | IC50 | = | 28300.0 | nM | 4.55 | Antimalarial activity against Plasmodium falciparum | 19299148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12608857 | 10.1021/np020380x | Staphylococcus aureus | 2 |
| 21439694 | 10.1016/j.ejmech.2011.02.053 | Glycogen phosphorylase, muscle form | 2 |
| 11141098 | 10.1021/np0002233 | Mycobacterium tuberculosis | 1 |
| 18517260 | 10.1021/jm8000949 | Glycogen phosphorylase, muscle form | 1 |
| 12608857 | 10.1021/np020380x | Bacillus subtilis | 1 |
| 12608857 | 10.1021/np020380x | Escherichia coli | 1 |
| 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 |
| 19299148 | 10.1016/j.bmc.2009.02.050 | Plasmodium falciparum | 1 |
| 21469696 | 10.1021/np200022b | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine