Compound Detail
CHEMBL555056
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6c([nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL555056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYZDIVSPGGJBHB-FDWPCWODSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
527.8
MW (Da)
9.07
ALogP
1
HBA
2
HBD
53.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.73 | 4.415 | 18800.0 | 2 |
| J774.A1 CHEMBL614040 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.08 | 4.08 | 83720.0 | 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 | = | 610.0 | nM | 6.21 | Inhibition of GST-tagged human PTP 1B | 19846303 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of GST-tagged human TCPTP | 19846303 |
| RAW264.7 | IC50 | = | 18800.0 | nM | 4.73 | Inhibition of LPS-induced NO production in mouse RAW264.7 cells compound preincu... | 25113933 |
| J774.A1 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of LPS-induced NO production in mouse J774A1 cells compound preincuba... | 25113933 |
| RAW264.7 | IC50 | = | 80170.0 | nM | 4.1 | Cytotoxicity mouse RAW264.7 cells assessed as cell viability by MTT assay relati... | 25113933 |
| ADMET | IC50 | = | 83720.0 | nM | 4.08 | Cytotoxicity against mouse J774A1 cells assessed as cell viability by MTT assay ... | 25113933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19171409 | 10.1016/j.ejmech.2008.12.024 | NON-PROTEIN TARGET | 2 |
| 25113933 | 10.1016/j.bmcl.2014.07.056 | RAW264.7 | 2 |
| 19846303 | 10.1016/j.bmcl.2009.10.017 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 19846303 | 10.1016/j.bmcl.2009.10.017 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 19846303 | 10.1016/j.bmcl.2009.10.017 | Unchecked | 1 |
| 25113933 | 10.1016/j.bmcl.2014.07.056 | J774.A1 | 1 |
| 25113933 | 10.1016/j.bmcl.2014.07.056 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine