Compound Detail
CHEMBL244727
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Basic Information
| ChEMBL ID | CHEMBL244727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMVLDTCOUSZSHN-SREVYHEPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
3.87
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.01 | 5.01 | 9700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay | 21215623 |
| HCT-116 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay | 21215623 |
| ADMET | IC50 | = | 9500.0 | nM | 5.02 | Cytotoxicity against human IMR90 cells after 24 hrs by MTT assay | 21215623 |
| NON-PROTEIN TARGET | IC50 | = | 9700.0 | nM | 5.01 | Cytotoxicity against mouse Hepa-1c1c7 cells after 24 hrs by MTT assay | 21215623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21215623 | 10.1016/j.bmcl.2010.12.029 | ADMET | 2 |
| 21215623 | 10.1016/j.bmcl.2010.12.029 | MCF7 | 2 |
| 17316918 | 10.1016/j.ejmech.2006.12.012 | NON-PROTEIN TARGET | 1 |
| 17316918 | 10.1016/j.ejmech.2006.12.012 | Unchecked | 1 |
| 21215623 | 10.1016/j.bmcl.2010.12.029 | HCT-116 | 1 |
| 21215623 | 10.1016/j.bmcl.2010.12.029 | NON-PROTEIN TARGET | 1 |
| 21215623 | 10.1016/j.bmcl.2010.12.029 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
Data from ChEMBL 36 via Core Engine