Compound Detail
CHEMBL1800813
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Basic Information
| ChEMBL ID | CHEMBL1800813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBULXZPQHOPQBO-YIERNNEGSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
4.98
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.16 | 4.815 | 7000.0 | 2 |
| LoVo CHEMBL614721 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21696954 |
| NON-PROTEIN TARGET | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human U373 cells after 72 hrs by MTT assay | 21696954 |
| LoVo | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human LoVo cells after 72 hrs by MTT assay | 21696954 |
| PC-3 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 21696954 |
| SK-MEL-28 | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay | 21696954 |
| NON-PROTEIN TARGET | IC50 | = | 34000.0 | nM | 4.47 | Cytotoxicity against human OE21 cells after 72 hrs by MTT assay | 21696954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22472691 | 10.1016/j.bmcl.2012.03.057 | Bile acid receptor | 7 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | NON-PROTEIN TARGET | 4 |
| 26905390 | 10.1021/acs.jnatprod.5b00396 | Transient receptor potential cation channel subfamily A member 1 | 2 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | A549 | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | PC-3 | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | SK-MEL-28 | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | LoVo | 1 |
| 26905390 | 10.1021/acs.jnatprod.5b00396 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine