Compound Detail
CHEMBL449659
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CC1(C)CC[C@]2(CCCCC(=O)NC(Cc3ccc(F)cc3)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 | CHEMBL449659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVCURODSPLSDBE-KYPZWJCESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
678.0
MW (Da)
9.66
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 6.19 | 6.19 | 650.0 | 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 | = | 570.0 | nM | 6.24 | Inhibition of PTP1B by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 650.0 | nM | 6.19 | Inhibition of TCPTP by pNPP assay | 18707891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine