Compound Detail
CHEMBL5074005
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COc1ccc2nc(COCCCCCCN=[N+]=[N-])cc(NCc3ccc(F)cc3)c2c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5074005 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVYAXLFKSAQKAD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5095800 |
| Active Moiety | CHEMBL5095800 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
437.5
MW (Da)
6.38
ALogP
5
HBA
1
HBD
92.1
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF-10A CHEMBL614321 | EC50 | 5.08 | 5.065 | 8400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF-10A | EC50 | = | 8400.0 | nM | 5.08 | Antitumor activity against human spontaneously immortalized CDH-/- MCF10A cells ... | 34878770 |
| MCF-10A | EC50 | = | 8900.0 | nM | 5.05 | Antitumor activity against human spontaneously immortalized wild type MCF-10A ce... | 34878770 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34878770 | 10.1021/acs.jmedchem.1c01609 | MCF-10A | 2 |
| 34878770 | 10.1021/acs.jmedchem.1c01609 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine