Compound Detail
CHEMBL3326998
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Basic Information
| ChEMBL ID | CHEMBL3326998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXGPRILIBMAHQV-UHFFFAOYSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
3.37
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H522 CHEMBL614387 | IC50 | 5.14 | 5.14 | 7210.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.01 | 4.588 | 9700.0 | 5 |
| HeLa CHEMBL399 | IC50 | 4.69 | 4.69 | 20230.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.65 | 4.65 | 22580.0 | 1 |
| HOP-62 CHEMBL614643 | IC50 | 4.52 | 4.52 | 30180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H522 | IC50 | = | 7210.0 | nM | 5.14 | Anticancer activity against human NCI-H522 cells by HTS assay | 25139569 |
| NON-PROTEIN TARGET | IC50 | = | 9700.0 | nM | 5.01 | Anticancer activity against human H460 cells by HTS assay | 25139569 |
| HeLa | IC50 | = | 20230.0 | nM | 4.69 | Anticancer activity against human HeLa cells by HTS assay | 25139569 |
| NON-PROTEIN TARGET | IC50 | = | 21800.0 | nM | 4.66 | Anticancer activity against human H1299 cells by HTS assay | 25139569 |
| A549 | IC50 | = | 22580.0 | nM | 4.65 | Anticancer activity against human A549 cells by HTS assay | 25139569 |
| NON-PROTEIN TARGET | IC50 | = | 25470.0 | nM | 4.59 | Anticancer activity against human H266 cells by HTS assay | 25139569 |
| HOP-62 | IC50 | = | 30180.0 | nM | 4.52 | Anticancer activity against human HOP62 cells by HTS assay | 25139569 |
| NON-PROTEIN TARGET | IC50 | = | 42430.0 | nM | 4.37 | Anticancer activity against human NCI-H1944 cells by HTS assay | 25139569 |
| NON-PROTEIN TARGET | IC50 | = | 49420.0 | nM | 4.31 | Anticancer activity against human LOXIMVI cells by HTS assay | 25139569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25139569 | 10.1016/j.bmcl.2014.08.006 | NON-PROTEIN TARGET | 9 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | A549 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | NCI-H157 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | NCI-H1792 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | NCI-H522 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | HOP-62 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | M14 | 1 |
| 25139569 | 10.1016/j.bmcl.2014.08.006 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine