Compound Detail
CHEMBL5078222
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CCn1cc(C(=O)OC)c(=O)c2cc(F)c(N3CCN(CCCNc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)cc21
Basic Information
| ChEMBL ID | CHEMBL5078222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXZUAHKUECCVAA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
579.5
MW (Da)
4.50
ALogP
9
HBA
1
HBD
110.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HBL-100 CHEMBL614811 | IC50 | 5.43 | 5.43 | 3680.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.01 | 5.01 | 9670.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.98 | 4.98 | 10530.0 | 1 |
| NCI/ADR-RES CHEMBL613829 | IC50 | 4.55 | 4.55 | 28040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HBL-100 | IC50 | = | 3680.0 | nM | 5.43 | Cytotoxicity against human HBL-100 cells assessed as reduction in cell viability... | 34319100 |
| Unchecked | IC50 | = | 9670.0 | nM | 5.01 | Cytotoxicity against human WH1 cells assessed as reduction in cell viability inc... | 34319100 |
| MCF7 | IC50 | = | 10530.0 | nM | 4.98 | Antitumor activity against human MCF7 cells assessed as cell growth inhibition i... | 34319100 |
| NCI/ADR-RES | IC50 | = | 28040.0 | nM | 4.55 | Antitumour activity against dox resistant human MCF7/ADR cells assessed as cell ... | 34319100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34319100 | 10.1021/acs.jmedchem.1c00917 | Unchecked | 3 |
| 34319100 | 10.1021/acs.jmedchem.1c00917 | Pseudomonas aeruginosa | 1 |
| 34319100 | 10.1021/acs.jmedchem.1c00917 | NCI/ADR-RES | 1 |
| 34319100 | 10.1021/acs.jmedchem.1c00917 | HBL-100 | 1 |
| 34319100 | 10.1021/acs.jmedchem.1c00917 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine