Compound Detail
CHEMBL3298073
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Basic Information
| ChEMBL ID | CHEMBL3298073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWFSPIXTNHOKMI-XKZIYDEJSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
4.24
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.03 | 5.03 | 9270.0 | 1 |
| HFF CHEMBL614071 | IC50 | 4.77 | 4.77 | 17030.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.53 | 4.53 | 29490.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.49 | 4.49 | 32430.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.28 | 4.28 | 53120.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.12 | 4.12 | 76750.0 | 1 |
| CFPAC-1 CHEMBL613506 | IC50 | 4.01 | 4.01 | 97110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 9270.0 | nM | 5.03 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31586832 |
| HFF | IC50 | = | 17030.0 | nM | 4.77 | Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... | 31586832 |
| SW-620 | IC50 | = | 29490.0 | nM | 4.53 | Antiproliferative activity against human SW620 cells assessed as reduction in ce... | 31586832 |
| HCT-116 | IC50 | = | 32430.0 | nM | 4.49 | Antiproliferative activity against human HCT116cells assessed as reduction in ce... | 31586832 |
| HepG2 | IC50 | = | 53120.0 | nM | 4.28 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31586832 |
| HeLa | IC50 | = | 76750.0 | nM | 4.12 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31586832 |
| CFPAC-1 | IC50 | = | 97110.0 | nM | 4.01 | Antiproliferative activity against human CFPAC-1 cells assessed as reduction in ... | 31586832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24880230 | 10.1016/j.ejmech.2014.05.042 | MCF7 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | MDA-MB-231 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | PC-3 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | HCT-116 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | U-937 | 1 |
| 24880230 | 10.1016/j.ejmech.2014.05.042 | HEK293 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HFF | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | SW-620 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | MCF7 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HepG2 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HeLa | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | HCT-116 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | CFPAC-1 | 1 |
| 31586832 | 10.1016/j.ejmech.2019.111739 | A549 | 1 |
Data from ChEMBL 36 via Core Engine