Compound Detail
CHEMBL4439623
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Basic Information
| ChEMBL ID | CHEMBL4439623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGKNCLRIKYQHMK-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
5.35
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.96 | 4.96 | 10840.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.74 | 4.74 | 18280.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.67 | 4.67 | 21370.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.62 | 4.62 | 23810.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.45 | 4.45 | 35900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 10840.0 | nM | 4.96 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 31228810 |
| A549 | IC50 | = | 14500.0 | nM | 4.84 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31228810 |
| HCT-116 | IC50 | = | 18280.0 | nM | 4.74 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 31228810 |
| MCF7 | IC50 | = | 21370.0 | nM | 4.67 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 31228810 |
| A-375 | IC50 | = | 23810.0 | nM | 4.62 | Antiproliferative activity against human A375 cells assessed as reduction in cel... | 31228810 |
| HepG2 | IC50 | = | 35900.0 | nM | 4.45 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31228810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31228810 | 10.1016/j.ejmech.2019.06.021 | PI3-kinase p110-delta/p85-alpha | 2 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | Serine/threonine-protein kinase mTOR | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | A549 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | HeLa | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | HCT-116 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | HepG2 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | A-375 | 1 |
| 31228810 | 10.1016/j.ejmech.2019.06.021 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine