Compound Detail
CHEMBL3898586
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Basic Information
| ChEMBL ID | CHEMBL3898586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGUUYFLCINGWMZ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
1.88
ALogP
5
HBA
1
HBD
76.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.27 | 5.27 | 5320.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.18 | 5.18 | 6570.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 5.03 | 5.03 | 9310.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.46 | 4.46 | 34800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 5320.0 | nM | 5.27 | Cytotoxicity against human MDA-MB-435 cells assessed as growth inhibition after ... | 28119026 |
| NCI-H460 | IC50 | = | 6570.0 | nM | 5.18 | Cytotoxicity against human NCI-H460 cells assessed as growth inhibition after 48... | 28119026 |
| MCF-10A | IC50 | = | 9310.0 | nM | 5.03 | Cytotoxicity against human MCF10A cells assessed as growth inhibition after 48 h... | 28119026 |
| HCT-116 | IC50 | = | 34800.0 | nM | 4.46 | Cytotoxicity against human HCT116 cells assessed as growth inhibition after 48 h... | 28119026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27556953 | 10.1021/acs.jnatprod.5b00998 | Candida albicans | 1 |
| 28119026 | 10.1016/j.bmcl.2017.01.029 | HepG2 | 1 |
| 28119026 | 10.1016/j.bmcl.2017.01.029 | MDA-MB-435 | 1 |
| 28119026 | 10.1016/j.bmcl.2017.01.029 | HCT-116 | 1 |
| 28119026 | 10.1016/j.bmcl.2017.01.029 | NCI-H460 | 1 |
| 28119026 | 10.1016/j.bmcl.2017.01.029 | MCF-10A | 1 |
| 32394716 | 10.1021/acs.jnatprod.0c00108 | A549 | 1 |
| 32394716 | 10.1021/acs.jnatprod.0c00108 | MCF7 | 1 |
| 32394716 | 10.1021/acs.jnatprod.0c00108 | KB | 1 |
Data from ChEMBL 36 via Core Engine