Compound Detail
CHEMBL3334712
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Basic Information
| ChEMBL ID | CHEMBL3334712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJSCBKPBVNGONE-XOVSCCBYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
3.58
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-435 CHEMBL614697 | IC50 | 5.54 | 5.54 | 2900.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 5.12 | 5.12 | 7500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-435 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... | 25093280 |
| MDA-MB-435 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human MDA-MB-435 cells | 33662206 |
| HT-29 | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human HT-29 cells assessed as cell viability after 72 hrs | 25093280 |
| HT-29 | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human HT-29 cells | 33662206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25093280 | 10.1021/np500497r | HT-29 | 1 |
| 25093280 | 10.1021/np500497r | MDA-MB-435 | 1 |
| 25093280 | 10.1021/np500497r | TAK1/TAB1 | 1 |
| 26481152 | 10.1016/j.bmc.2015.09.037 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
| 33662206 | 10.1021/acs.jnatprod.0c01340 | MDA-MB-435 | 1 |
| 33662206 | 10.1021/acs.jnatprod.0c01340 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine