Compound Detail
CHEMBL446005
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CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3cnc[nH]3)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 | CHEMBL446005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APCOMCPHTXPWHD-QWNSIINOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
650.0
MW (Da)
8.24
ALogP
4
HBA
4
HBD
115.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.37 | 5.37 | 4310.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.33 | 5.33 | 4620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 4310.0 | nM | 5.37 | Inhibition of TCPTP by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 4620.0 | nM | 5.33 | Inhibition of PTP1B 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