Compound Detail
CHEMBL4853727
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Basic Information
| ChEMBL ID | CHEMBL4853727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEBXLTJNTQEMNB-FPLPWBNLSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
3.56
ALogP
7
HBA
2
HBD
95.5
PSA (Ų)
0.25
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.43 | 6.43 | 371.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.01 | 6.01 | 982.0 | 1 |
| Histone deacetylase CHEMBL2093865 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.6 | 5.6 | 2537.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 31.0 | nM | 7.51 | Antiproliferative activity against human HeLa cells assessed as cell growth inhi... | 34454126 |
| MGC-803 | IC50 | = | 63.0 | nM | 7.2 | Antiproliferative activity against human MGC-803 cells assessed as cell growth i... | 34454126 |
| HepG2 | IC50 | = | 81.0 | nM | 7.09 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 34454126 |
| A549 | IC50 | = | 371.0 | nM | 6.43 | Antiproliferative activity against human A549 cells assessed as cell growth inhi... | 34454126 |
| MCF7 | IC50 | = | 982.0 | nM | 6.01 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 34454126 |
| Histone deacetylase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of HDAC (unknown origin) | 34454126 |
| U-937 | IC50 | = | 2537.0 | nM | 5.6 | Antiproliferative activity against human U-937 cells assessed as cell growth inh... | 34454126 |
| Tubulin | IC50 | = | 5200.0 | nM | 5.28 | Inhibition of tubulin polymerization (unknown origin) measured after 1 min by fl... | 34454126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34454126 | 10.1016/j.ejmech.2021.113790 | U-937 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | A549 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | MGC-803 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | HepG2 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | MCF7 | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | HeLa | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | Histone deacetylase | 1 |
| 34454126 | 10.1016/j.ejmech.2021.113790 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine