Compound Detail
CHEMBL5181027
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C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@@H](Oc4ccc(cc4)C[C@@]4(O)C/C(=C(/O)[C@H]31)C(=O)N4)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5181027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHWUVEFQIICMCY-LWZBBKNSSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
503.7
MW (Da)
5.71
ALogP
4
HBA
3
HBD
78.8
PSA (Ų)
0.43
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1975 CHEMBL614348 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.05 | 4.05 | 89000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.04 | 4.04 | 92000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1975 | IC50 | = | 72000.0 | nM | 4.14 | Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... | 35930265 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 89000.0 | nM | 4.05 | Inhibition of human PTP1B | 35930265 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 92000.0 | nM | 4.04 | Inhibition of human TCPTP | 35930265 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human SHP1 | 35930265 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human CD45 | 35930265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Staphylococcus aureus | 2 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | NCI-H1975 | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Bacillus subtilis | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Bacillus amyloliquefaciens | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Escherichia coli | 1 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Streptococcus agalactiae | 1 |
Data from ChEMBL 36 via Core Engine