Compound Detail
CHEMBL2335102
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Basic Information
| ChEMBL ID | CHEMBL2335102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQUUYXWVCWVYRW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
3.25
ALogP
4
HBA
1
HBD
76.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.21 | 5.21 | 6210.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 5.16 | 5.16 | 6970.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.1 | 5.1 | 7920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2970.0 | nM | 5.53 | CYtotoxicity against ER-positive human MCF7 cells by MTS assay | 23416191 |
| MDA-MB-231 | IC50 | = | 6210.0 | nM | 5.21 | CYtotoxicity against ER-negative human MDA-MB-231 cells by MTS assay | 23416191 |
| ASPC1 | IC50 | = | 6970.0 | nM | 5.16 | CYtotoxicity against human AsPC1 cells by MTS assay | 23416191 |
| PANC-1 | IC50 | = | 7920.0 | nM | 5.1 | CYtotoxicity against human PANC1 cells by MTS assay | 23416191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23416191 | 10.1016/j.ejmech.2013.01.023 | PANC-1 | 1 |
| 23416191 | 10.1016/j.ejmech.2013.01.023 | ASPC1 | 1 |
| 23416191 | 10.1016/j.ejmech.2013.01.023 | MDA-MB-231 | 1 |
| 23416191 | 10.1016/j.ejmech.2013.01.023 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine