Compound Detail
CHEMBL4459196
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Basic Information
| ChEMBL ID | CHEMBL4459196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDPITEMSOPVMNU-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
338.4
MW (Da)
4.39
ALogP
4
HBA
1
HBD
56.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SEM CHEMBL4296493 | IC50 | 7.54 | 7.54 | 28.5 | 1 |
| HeLa CHEMBL399 | IC50 | 7.45 | 7.45 | 35.9 | 1 |
| HL-60 CHEMBL383 | IC50 | 7.29 | 7.29 | 51.3 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.17 | 7.17 | 68.4 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.11 | 6.11 | 769.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.58 | 5.58 | 2606.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SEM | IC50 | = | 28.5 | nM | 7.54 | Antiproliferative activity against human SEM cells assessed as inhibition of cel... | 31400707 |
| HeLa | IC50 | = | 35.9 | nM | 7.45 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 31400707 |
| HL-60 | IC50 | = | 51.3 | nM | 7.29 | Antiproliferative activity against human HL60 cells assessed as inhibition of ce... | 31400707 |
| HT-29 | IC50 | = | 68.4 | nM | 7.17 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 31400707 |
| Tubulin | IC50 | = | 610.0 | nM | 6.21 | Inhibition of bovine brain tubulin assembly using GTP as substrate incubated for... | 31400707 |
| MCF7 | IC50 | = | 769.0 | nM | 6.11 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 31400707 |
| MDA-MB-231 | IC50 | = | 2606.0 | nM | 5.58 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 31400707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31400707 | 10.1016/j.ejmech.2019.111577 | Tubulin | 3 |
| 31400707 | 10.1016/j.ejmech.2019.111577 | HeLa | 1 |
| 31400707 | 10.1016/j.ejmech.2019.111577 | HT-29 | 1 |
| 31400707 | 10.1016/j.ejmech.2019.111577 | MCF7 | 1 |
| 31400707 | 10.1016/j.ejmech.2019.111577 | MDA-MB-231 | 1 |
| 31400707 | 10.1016/j.ejmech.2019.111577 | HL-60 | 1 |
| 31400707 | 10.1016/j.ejmech.2019.111577 | SEM | 1 |
Data from ChEMBL 36 via Core Engine