Compound Detail
CHEMBL2205895
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL2205895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKKANVCCOGLUFB-DAMQFFQQSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
7.60
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.43
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.79
EC50 1 meas. best 5.06
Ki 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 6.08 | 6.08 | 840.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL5169105 | EC50 | 5.06 | 5.06 | 8800.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.64 | 4.64 | 22780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 840.0 | nM | 6.08 | Competitive inhibition of PTP1B by para-nitrophenyl phosphate release assay | 23067554 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1620.0 | nM | 5.79 | Inhibition of PTP1B by para-nitrophenyl phosphate release assay | 23067554 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | EC50 | = | 8800.0 | nM | 5.06 | Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transf... | 35397399 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 22780.0 | nM | 4.64 | 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 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 23067554 | 10.1016/j.bmcl.2012.09.040 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 23067554 | 10.1016/j.bmcl.2012.09.040 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
| 23067554 | 10.1016/j.bmcl.2012.09.040 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 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 |
| 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