Compound Detail
CHEMBL4455841
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Basic Information
| ChEMBL ID | CHEMBL4455841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBVSFGXTNKCZGR-XKZIYDEJSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
465.9
MW (Da)
4.54
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 4.67 | 4.67 | 21610.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.63 | 4.63 | 23550.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.17 | 4.17 | 66840.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.17 | 4.17 | 66840.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.09 | 4.09 | 81120.0 | 1 |
| HFF CHEMBL614071 | IC50 | 4.03 | 4.03 | 94070.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.01 | 4.01 | 96520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 21610.0 | nM | 4.67 | Antiproliferative activity against human SW620 cells assessed as reduction in ce... | 31586832 |
| MCF7 | IC50 | = | 23550.0 | nM | 4.63 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31586832 |
| HeLa | IC50 | = | 66840.0 | nM | 4.17 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31586832 |
| HCT-116 | IC50 | = | 66840.0 | nM | 4.17 | Antiproliferative activity against human HCT116cells assessed as reduction in ce... | 31586832 |
| HepG2 | IC50 | = | 81120.0 | nM | 4.09 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31586832 |
| HFF | IC50 | = | 94070.0 | nM | 4.03 | Cytotoxicity against human HFF cells assessed as reduction in cell viability inc... | 31586832 |
| A549 | IC50 | = | 96520.0 | nM | 4.01 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31586832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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