Compound Detail
CHEMBL3261723
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Basic Information
| ChEMBL ID | CHEMBL3261723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMZIWMWTHCHCBN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.9
MW (Da)
5.90
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 5.02 | 5.02 | 9590.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.0 | 5.0 | 9960.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.0 | 5.0 | 10110.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.91 | 4.91 | 12440.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 4.71 | 4.71 | 19260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 9590.0 | nM | 5.02 | Cytotoxicity against human SW620 cells assessed as inhibition of cell proliferat... | 24717154 |
| NCI-H460 | IC50 | = | 9960.0 | nM | 5.0 | Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife... | 24717154 |
| MDA-MB-231 | IC50 | = | 10110.0 | nM | 5.0 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell proli... | 24717154 |
| NON-PROTEIN TARGET | IC50 | = | 12440.0 | nM | 4.91 | Cytotoxicity against mouse B16F10 cells assessed as inhibition of cell prolifera... | 24717154 |
| ASPC1 | IC50 | = | 19260.0 | nM | 4.71 | Cytotoxicity against human AsPC1 cells assessed as inhibition of cell proliferat... | 24717154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24717154 | 10.1016/j.bmcl.2014.03.047 | SW-620 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NCI-H460 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | MDA-MB-231 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | NON-PROTEIN TARGET | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | ASPC1 | 1 |
| 24717154 | 10.1016/j.bmcl.2014.03.047 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine