Compound Detail
CHEMBL4868545
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Basic Information
| ChEMBL ID | CHEMBL4868545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJTAMIFHWXBZBT-BUHFOSPRSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
4.56
ALogP
5
HBA
1
HBD
81.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.38 | 5.38 | 4150.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.53 | 4.53 | 29230.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.22 | 4.22 | 59630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 1190.0 | nM | 5.92 | Antiproliferation activity against human HepG2 cells assessed as reduction in ce... | 34186178 |
| MCF7 | IC50 | = | 1410.0 | nM | 5.85 | Antiproliferation activity against human MCF-7 cells assessed as reduction in ce... | 34186178 |
| MDA-MB-231 | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferation activity against human MDA-MB-231 cells assessed as reduction ... | 34186178 |
| A549 | IC50 | = | 4150.0 | nM | 5.38 | Antiproliferation activity against human A549 cells assessed as reduction in cel... | 34186178 |
| HUVEC | IC50 | = | 29230.0 | nM | 4.53 | Cytotoxicity against human HUVEC cells assessed as reduction in cell viability a... | 34186178 |
| MCF-10A | IC50 | = | 59630.0 | nM | 4.22 | Cytotoxicity against human MCF-10A cells assessed as reduction in cell viability... | 34186178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34186178 | 10.1016/j.bmcl.2021.128230 | MDA-MB-231 | 16 |
| 34186178 | 10.1016/j.bmcl.2021.128230 | Unchecked | 8 |
| 34186178 | 10.1016/j.bmcl.2021.128230 | MCF7 | 4 |
| 34186178 | 10.1016/j.bmcl.2021.128230 | A549 | 1 |
| 34186178 | 10.1016/j.bmcl.2021.128230 | HepG2 | 1 |
| 34186178 | 10.1016/j.bmcl.2021.128230 | MCF-10A | 1 |
| 34186178 | 10.1016/j.bmcl.2021.128230 | HUVEC | 1 |
| 34186178 | 10.1016/j.bmcl.2021.128230 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine