Compound Detail
CHEMBL2047848
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Basic Information
| ChEMBL ID | CHEMBL2047848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUAGFTPDSGVCJP-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
456.1
MW (Da)
3.58
ALogP
7
HBA
1
HBD
82.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3 CHEMBL390 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 8.25 | 8.23 | 5.6 | 2 |
| MRC5 CHEMBL614181 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| HUVEC CHEMBL613979 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| A549 CHEMBL392 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 2.9 | nM | 8.54 | Growth inhibition of human PC3 cells after 48 hrs by SRB assay | 24900453 |
| SK-OV-3 | IC50 | = | 5.6 | nM | 8.25 | Growth inhibition of paclitaxel-resistant human SKOV3 cells after 48 hrs by SRB ... | 24900453 |
| MRC5 | IC50 | = | 5.7 | nM | 8.24 | Growth inhibition of human MRC5 cells after 48 hrs by SRB assay | 24900453 |
| SK-OV-3 | IC50 | = | 6.1 | nM | 8.21 | Growth inhibition of human SKOV3 cells after 48 hrs by SRB assay | 24900453 |
| HUVEC | IC50 | = | 6.6 | nM | 8.18 | Antivascular activity against HUVEC after 24 hrs by xCELLigence assays | 24900453 |
| MCF7 | IC50 | = | 7.0 | nM | 8.15 | Growth inhibition of human MCF7 cells after 48 hrs by SRB assay | 24900453 |
| DLD-1 | IC50 | = | 8.2 | nM | 8.09 | Growth inhibition of human DLD1 cells after 48 hrs by SRB assay | 24900453 |
| A549 | IC50 | = | 21.0 | nM | 7.68 | Growth inhibition of human A549 cells after 48 hrs by SRB assay | 24900453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900453 | 10.1021/ml200149g | SK-OV-3 | 3 |
| 24900453 | 10.1021/ml200149g | HUVEC | 1 |
| 24900453 | 10.1021/ml200149g | MCF7 | 1 |
| 24900453 | 10.1021/ml200149g | A549 | 1 |
| 24900453 | 10.1021/ml200149g | PC-3 | 1 |
| 24900453 | 10.1021/ml200149g | DLD-1 | 1 |
| 24900453 | 10.1021/ml200149g | HT-29 | 1 |
| 24900453 | 10.1021/ml200149g | MRC5 | 1 |
| 24900453 | 10.1021/ml200149g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine