Compound Detail
CHEMBL397718
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Basic Information
| ChEMBL ID | CHEMBL397718 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACQKORXYJTYVKI-OWBHPGMISA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
341.2
MW (Da)
3.42
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.5 | 5.2025 | 3200.0 | 4 |
| LoVo CHEMBL614721 | IC50 | 4.49 | 4.49 | 32300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.28 | 4.28 | 52800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against apoptosis sensitive mouse B16F10 cells after ... | 26883150 |
| NON-PROTEIN TARGET | IC50 | = | 6900.0 | nM | 5.16 | Antiproliferative activity against apoptosis sensitive human Hs683 cells after 7... | 26883150 |
| NON-PROTEIN TARGET | IC50 | = | 8100.0 | nM | 5.09 | Antiproliferative activity against apoptosis resistant human U373 cells after 72... | 26883150 |
| NON-PROTEIN TARGET | IC50 | = | 8700.0 | nM | 5.06 | Antiproliferative activity against apoptosis resistant human OE21 cells after 72... | 26883150 |
| LoVo | IC50 | = | 32300.0 | nM | 4.49 | Antiproliferative activity against human LoVo cells after 72 hrs by MTT assay | 26883150 |
| MCF7 | IC50 | = | 52800.0 | nM | 4.28 | Antiproliferative activity against apoptosis sensitive human MCF7 cells after 72... | 26883150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26883150 | 10.1016/j.bmcl.2016.02.015 | NON-PROTEIN TARGET | 5 |
| 24697244 | 10.1021/jm401740w | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 27726390 | 10.1021/acs.jnatprod.6b00285 | KCL-22 | 2 |
| 26883150 | 10.1016/j.bmcl.2016.02.015 | A549 | 1 |
| 26883150 | 10.1016/j.bmcl.2016.02.015 | SK-MEL-28 | 1 |
| 26883150 | 10.1016/j.bmcl.2016.02.015 | MCF7 | 1 |
| 26883150 | 10.1016/j.bmcl.2016.02.015 | LoVo | 1 |
| 28743492 | 10.1016/j.bmc.2017.07.009 | HepG2 | 1 |
| 29122482 | 10.1016/j.bmcl.2017.10.069 | HT-22 | 1 |
Data from ChEMBL 36 via Core Engine