Compound Detail
CHEMBL364959
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Basic Information
| ChEMBL ID | CHEMBL364959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTPKRDCLOXYULH-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
305.3
MW (Da)
4.00
ALogP
4
HBA
2
HBD
92.0
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.3 | 4.21 | 50000.0 | 4 |
| OVCAR-3 CHEMBL614213 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
| IGROV-1 CHEMBL613984 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 450.0 | nM | 6.35 | Growth inhibition of HUVEC cells after 20 hrs by MTT assay | 21145750 |
| OVCAR-3 | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxic activity against human tumor Ovcar-3 cell line | 15857148 |
| NON-PROTEIN TARGET | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxic activity against human tumor Hep 3B cell line | 15857148 |
| NON-PROTEIN TARGET | IC50 | = | 60000.0 | nM | 4.22 | Cytotoxic activity against human tumor SW 13 cell line | 15857148 |
| NON-PROTEIN TARGET | IC50 | = | 60000.0 | nM | 4.22 | Cytotoxic activity against human tumor NCI-H295 cell line | 15857148 |
| MCF7 | IC50 | = | 70000.0 | nM | 4.16 | Cytotoxic activity against human tumor MCF-7 cell line | 15857148 |
| NON-PROTEIN TARGET | IC50 | = | 80000.0 | nM | 4.1 | Cytotoxic activity against human tumor Aro cell line | 15857148 |
| IGROV-1 | IC50 | = | 80000.0 | nM | 4.1 | Cytotoxic activity against human tumor Igrov-1 cell line | 15857148 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857148 | 10.1021/jm049387x | NON-PROTEIN TARGET | 8 |
| 21145750 | 10.1016/j.bmc.2010.11.010 | HUVEC | 7 |
| 15857148 | 10.1021/jm049387x | OVCAR-3 | 1 |
| 15857148 | 10.1021/jm049387x | IGROV-1 | 1 |
| 15857148 | 10.1021/jm049387x | MCF7 | 1 |
| 15857148 | 10.1021/jm049387x | A 172 | 1 |
| 15857148 | 10.1021/jm049387x | HT-29 | 1 |
| 15857148 | 10.1021/jm049387x | HepG2 | 1 |
| 21145750 | 10.1016/j.bmc.2010.11.010 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine