Compound Detail
CHEMBL4444630
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Basic Information
| ChEMBL ID | CHEMBL4444630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAVWGRCRKSHIMO-OALUTQOASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
2.68
ALogP
6
HBA
1
HBD
60.4
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-8 CHEMBL613510 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| SF-295 CHEMBL614908 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-8 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human HCT8 cells assessed as inhibition of cell viability a... | 31403289 |
| SF-295 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human SF295 cells assessed as inhibition of cell viability ... | 31403289 |
| HL-60 | IC50 | = | 4800.0 | nM | 5.32 | Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 7... | 31403289 |
| HepG2 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human HepG2 cells assessed as cell growth inhibition after ... | 31403289 |
| MDA-MB-435 | IC50 | = | 12400.0 | nM | 4.91 | Cytotoxicity against human MDA-MB-435 cells assessed as inhibition of cell viabi... | 31403289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31403289 | 10.1021/acs.jnatprod.9b00287 | HCT-8 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | SF-295 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | MDA-MB-435 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | MCF7 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | HCT-116 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | HepG2 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | HL-60 | 1 |
| 31403289 | 10.1021/acs.jnatprod.9b00287 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine