Compound Detail
CHEMBL3326996
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Basic Information
| ChEMBL ID | CHEMBL3326996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEINNCRXIQMJRA-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
4.15
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.58 | 4.58 | 26200.0 | 1 |
| NCI-H1792 CHEMBL1075525 | IC50 | 4.51 | 4.51 | 30610.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.51 | 4.49 | 31050.0 | 3 |
| NCI-H157 CHEMBL614783 | IC50 | 4.39 | 4.39 | 40910.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.33 | 4.33 | 47030.0 | 1 |
| HOP-62 CHEMBL614643 | IC50 | 4.33 | 4.33 | 47230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 26200.0 | nM | 4.58 | Anticancer activity against human A549 cells by HTS assay | 25139569 |
| NON-PROTEIN TARGET | IC50 | = | 31050.0 | nM | 4.51 | Anticancer activity against human H460 cells by HTS assay | 25139569 |
| NCI-H1792 | IC50 | = | 30610.0 | nM | 4.51 | Anticancer activity against human NCI-H1792 cells by HTS assay | 25139569 |
| NON-PROTEIN TARGET | IC50 | = | 31870.0 | nM | 4.5 | Anticancer activity against human Calu1 cells by HTS assay | 25139569 |
| NON-PROTEIN TARGET | IC50 | = | 34480.0 | nM | 4.46 | Anticancer activity against human SKBR cells by HTS assay | 25139569 |
| NCI-H157 | IC50 | = | 40910.0 | nM | 4.39 | Anticancer activity against human NCI-H157 cells by HTS assay | 25139569 |
| HOP-62 | IC50 | = | 47230.0 | nM | 4.33 | Anticancer activity against human HOP62 cells by HTS assay | 25139569 |
| HeLa | IC50 | = | 47030.0 | nM | 4.33 | Anticancer activity against human HeLa 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