Compound Detail
CHEMBL4757140
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@H]4C(=O)NC(=O)[C@@H]4C(=O)[C@H]31)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4757140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAPPHVJLWSRLAC-VBMKUXCYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
5.15
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| NCI-H157 CHEMBL614783 | IC50 | 4.42 | 4.42 | 38500.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of human CD45 | 35930265 |
| A549 | IC50 | = | 10300.0 | nM | 4.99 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 33691166 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of human TCPTP | 35930265 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of human PTP1B | 35930265 |
| NCI-H157 | IC50 | = | 38500.0 | nM | 4.42 | Antiproliferative activity against human NCI-H157 cells assessed as reduction in... | 33691166 |
| NCI-H1975 | IC50 | = | 75000.0 | nM | 4.12 | Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... | 35930265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33691166 | 10.1016/j.bmcl.2021.127915 | NCI-H157 | 2 |
| 33691166 | 10.1016/j.bmcl.2021.127915 | A549 | 2 |
| 35930265 | 10.1021/acs.jnatprod.2c00473 | Staphylococcus aureus | 2 |
| 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