Compound Detail
CHEMBL4216637
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Basic Information
| ChEMBL ID | CHEMBL4216637 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPPBJVHNZZJGEI-KGENOOAVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
1.58
ALogP
7
HBA
2
HBD
117.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SMMC-7721 CHEMBL613831 | IC50 | 5.16 | 5.16 | 6990.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.82 | 4.82 | 15280.0 | 1 |
| EC9706 CHEMBL4296412 | IC50 | 4.81 | 4.81 | 15430.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 4.78 | 4.78 | 16480.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.75 | 4.75 | 17980.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.71 | 4.71 | 19280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 6990.0 | nM | 5.16 | Antiproliferative activity against human SMMC7721 cells after 72 hrs by MTT assa... | 29475156 |
| PC-3 | IC50 | = | 15280.0 | nM | 4.82 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 29475156 |
| EC9706 | IC50 | = | 15430.0 | nM | 4.81 | Antiproliferative activity against human EC9706 cells after 72 hrs by MTT assay | 29475156 |
| ECa-109 cell line | IC50 | = | 16480.0 | nM | 4.78 | Antiproliferative activity against human EC109 cells after 72 hrs by MTT assay | 29475156 |
| MGC-803 | IC50 | = | 17980.0 | nM | 4.75 | Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay | 29475156 |
| MCF7 | IC50 | = | 19280.0 | nM | 4.71 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 29475156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29475156 | 10.1016/j.ejmech.2018.02.033 | SMMC-7721 | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | EC9706 | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | ECa-109 cell line | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | MGC-803 | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | MCF7 | 1 |
| 29475156 | 10.1016/j.ejmech.2018.02.033 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine