Compound Detail
CHEMBL3288100
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Basic Information
| ChEMBL ID | CHEMBL3288100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKPHWQJUVZKYFF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
3.04
ALogP
6
HBA
1
HBD
82.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.53 | 4.53 | 29700.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.51 | 4.51 | 30800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.25 | 4.25 | 55900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.14 | 4.14 | 72600.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.14 | 4.14 | 72100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 29700.0 | nM | 4.53 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 24835982 |
| WI-38 | IC50 | = | 30800.0 | nM | 4.51 | Antiproliferative activity against human WI38 cells after 72 hrs by MTT assay | 24835982 |
| NON-PROTEIN TARGET | IC50 | = | 55900.0 | nM | 4.25 | Antiproliferative activity against human MIAPaCa2 cells after 72 hrs by MTT assa... | 24835982 |
| MCF7 | IC50 | = | 72600.0 | nM | 4.14 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 24835982 |
| SW-620 | IC50 | = | 72100.0 | nM | 4.14 | Antiproliferative activity against human SW620 cells after 72 hrs by MTT assay | 24835982 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24835982 | 10.1016/j.bmcl.2014.04.079 | MCF7 | 1 |
| 24835982 | 10.1016/j.bmcl.2014.04.079 | SW-620 | 1 |
| 24835982 | 10.1016/j.bmcl.2014.04.079 | NON-PROTEIN TARGET | 1 |
| 24835982 | 10.1016/j.bmcl.2014.04.079 | HepG2 | 1 |
| 24835982 | 10.1016/j.bmcl.2014.04.079 | HeLa | 1 |
| 24835982 | 10.1016/j.bmcl.2014.04.079 | WI-38 | 1 |
| 24835982 | 10.1016/j.bmcl.2014.04.079 | MCR | 1 |
Data from ChEMBL 36 via Core Engine