Compound Detail
CHEMBL2205888
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nccnc5C[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2205888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOFYSPZYUJOYQA-XPURWXCWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
436.6
MW (Da)
6.21
ALogP
3
HBA
1
HBD
63.1
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 5.06
EC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL5169105 | EC50 | 5.3 | 5.3 | 5020.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.06 | 5.06 | 8620.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.62 | 4.62 | 23780.0 | 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 | = | 5020.0 | nM | 5.3 | Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transf... | 35397399 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 8620.0 | nM | 5.06 | Inhibition of PTP1B by para-nitrophenyl phosphate release assay | 23067554 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 23780.0 | nM | 4.62 | 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