Compound Detail
CHEMBL295663
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Basic Information
| ChEMBL ID | CHEMBL295663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQEICWBYUTVTEA-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
288.3
MW (Da)
3.31
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.1167 | 4000.0 | 3 |
| Bos taurus CHEMBL613489 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... | 19135763 |
| HeLa | IC50 | = | 290.0 | nM | 6.54 | Cytotoxicity against human HeLa cells after 72 hrs by XTT assay | 19647439 |
| HL-60 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human HL60 cells after 72 hrs by XTT assay | 19647439 |
| HT-29 | IC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay | 19647439 |
| A549 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human A549 cells after 72 hrs by XTT assay | 19647439 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of bovine brain tubulin by spectrophotometry | 19135763 |
| Unchecked | IC50 | = | 4400.0 | nM | 5.36 | Concentration to inhibit 50% of tubulin polymerization from bovine brain | 9572894 |
| Bos taurus | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of tubulin polymerization | 1613753 |
| Unchecked | IC50 | = | 25700.0 | nM | 4.59 | Inhibition of calf brain tubulin polymerization after 20 mins by turbidimetric m... | 19647439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19135763 | 10.1016/j.ejmech.2008.12.018 | Unchecked | 3 |
| 9572894 | 10.1021/jm970644q | Unchecked | 2 |
| 19647439 | 10.1016/j.bmc.2009.07.012 | Unchecked | 2 |
| 1613753 | 10.1021/jm00090a021 | A549 | 1 |
| 1613753 | 10.1021/jm00090a021 | MCF7 | 1 |
| 1613753 | 10.1021/jm00090a021 | HT-29 | 1 |
| 1613753 | 10.1021/jm00090a021 | SK-MEL-5 | 1 |
| 1613753 | 10.1021/jm00090a021 | MLM | 1 |
| 1613753 | 10.1021/jm00090a021 | Bos taurus | 1 |
| 19135763 | 10.1016/j.ejmech.2008.12.018 | MCF7 | 1 |
| 19647439 | 10.1016/j.bmc.2009.07.012 | HT-29 | 1 |
| 19647439 | 10.1016/j.bmc.2009.07.012 | HeLa | 1 |
| 19647439 | 10.1016/j.bmc.2009.07.012 | A549 | 1 |
| 19647439 | 10.1016/j.bmc.2009.07.012 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine