Compound Detail
CHEMBL2205896
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2205896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJCDUPODHNHJOJ-XNWUTOGOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
6.14
ALogP
2
HBA
2
HBD
66.0
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.39
EC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL5169105 | EC50 | 5.4 | 5.4 | 3990.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.39 | 5.39 | 4110.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.72 | 4.72 | 19220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | EC50 | = | 3990.0 | nM | 5.4 | Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transf... | 35397399 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 4110.0 | nM | 5.39 | Inhibition of PTP1B by para-nitrophenyl phosphate release assay | 23067554 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 19220.0 | nM | 4.72 | Inhibition of TCPTP 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 |
| 35397399 | 10.1016/j.ejmech.2022.114323 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 35397399 | 10.1016/j.ejmech.2022.114323 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine