Compound Detail
CHEMBL3585496
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Basic Information
| ChEMBL ID | CHEMBL3585496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLGKOVTXSIVBDC-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
2.71
ALogP
6
HBA
1
HBD
74.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Detroit 551 CHEMBL614284 | IC50 | 5.54 | 5.54 | 2920.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.26 | 5.26 | 5460.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.23 | 5.23 | 5890.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.22 | 5.13 | 6000.0 | 2 |
| SAS CHEMBL1075569 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| AGS CHEMBL613860 | IC50 | 5.09 | 5.09 | 8110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1900.0 | nM | 5.72 | Antiproliferative activity against human HeLa cells incubated for 72 hrs by MTT ... | - |
| Detroit 551 | IC50 | = | 2920.0 | nM | 5.54 | Antiproliferative activity against human Detroit 551 cells incubated for 72 hrs ... | - |
| NCI-H1299 | IC50 | = | 5460.0 | nM | 5.26 | Antiproliferative activity against human H1299 cells incubated for 72 hrs by MTT... | - |
| MDA-MB-231 | IC50 | = | 5890.0 | nM | 5.23 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | - |
| NON-PROTEIN TARGET | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human 786-O cells incubated for 72 hrs by MTT... | - |
| SAS | IC50 | = | 6900.0 | nM | 5.16 | Antiproliferative activity against human SAS cells incubated for 72 hrs by MTT a... | - |
| AGS | IC50 | = | 8110.0 | nM | 5.09 | Antiproliferative activity against human AGS cells incubated for 72 hrs by MTT a... | - |
| NON-PROTEIN TARGET | IC50 | = | 9100.0 | nM | 5.04 | Antiproliferative activity against human SKHep cells incubated for 72 hrs by MTT... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00133H | NON-PROTEIN TARGET | 2 |
| - | 10.1039/C4MD00133H | Detroit 551 | 1 |
| - | 10.1039/C4MD00133H | NCI-H1299 | 1 |
| - | 10.1039/C4MD00133H | MDA-MB-231 | 1 |
| - | 10.1039/C4MD00133H | AGS | 1 |
| - | 10.1039/C4MD00133H | SAS | 1 |
| - | 10.1039/C4MD00133H | HeLa | 1 |
Data from ChEMBL 36 via Core Engine