Compound Detail
CHEMBL499413
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CC1(C)CC[C@]2(CCCCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OCc6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL499413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBQZFTRIINNEEB-XMJWPLTFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
794.1
MW (Da)
11.44
ALogP
4
HBA
3
HBD
112.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 6.05 | 6.05 | 890.0 | 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 | = | 150.0 | nM | 6.82 | Inhibition of PTP1B by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of TCPTP by pNPP assay | 18707891 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 890.0 | nM | 6.05 | Inhibition of human recombinant SHP1 | 18707891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18707891 | 10.1016/j.bmc.2008.07.080 | L6 | 3 |
| 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 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Receptor-type tyrosine-protein phosphatase alpha | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Receptor-type tyrosine-protein phosphatase epsilon | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Insulin receptor | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | RAC-alpha serine/threonine-protein kinase | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | CHO | 1 |
| 18707891 | 10.1016/j.bmc.2008.07.080 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine