Compound Detail
CHEMBL5180904
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Cc1c(CC2CCCC2)c(=O)oc2cc(OCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12
Basic Information
| ChEMBL ID | CHEMBL5180904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HOUBDYRVSAJJFX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
3.75
ALogP
9
HBA
0
HBD
135.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 7.53 | 7.53 | 29.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.94 | 6.94 | 114.3 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.82 | 6.82 | 150.7 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 5.68 | 5.68 | 2104.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 29.6 | nM | 7.53 | Antiproliferative activity against human A2780 cells assessed as cell growth inh... | 35737669 |
| Unchecked | IC50 | = | 114.3 | nM | 6.94 | Antiproliferative activity against human A2780/CDDP cells assessed as cell growt... | 35737669 |
| MDA-MB-231 | IC50 | = | 150.7 | nM | 6.82 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... | 35737669 |
| NCI/ADR-RES | IC50 | = | 2104.0 | nM | 5.68 | Antiproliferative activity against human MCF7/ADR cells assessed as cell growth ... | 35737669 |
| HUVEC | IC50 | = | 17000.0 | nM | 4.77 | Antiproliferative activity against human HUVEC cells assessed as cell growth inh... | 35737669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35737669 | 10.1021/acs.jmedchem.2c00608 | Unchecked | 4 |
| 35737669 | 10.1021/acs.jmedchem.2c00608 | A2780 | 2 |
| 35737669 | 10.1021/acs.jmedchem.2c00608 | HUVEC | 1 |
| 35737669 | 10.1021/acs.jmedchem.2c00608 | MCF7 | 1 |
| 35737669 | 10.1021/acs.jmedchem.2c00608 | NCI/ADR-RES | 1 |
| 35737669 | 10.1021/acs.jmedchem.2c00608 | MDA-MB-231 | 1 |
| 35737669 | 10.1021/acs.jmedchem.2c00608 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine