Compound Detail
CHEMBL192224
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Basic Information
| ChEMBL ID | CHEMBL192224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXLJRDOKORMMCA-WAYWQWQTSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
3.80
ALogP
6
HBA
0
HBD
80.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 6.95 | 6.95 | 113.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
| Tubulin CHEMBL2095182 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Tubulin beta-1 chain CHEMBL1915 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 113.0 | nM | 6.95 | Cytotoxic activity against human HT29 cells after 72 hrs by sulforhodamine B tes... | 18396857 |
| NCI-H460 | IC50 | = | 128.0 | nM | 6.89 | Cytotoxic activity against human NCI-H460 cells after 72 hrs by sulforhodamine B... | 18396857 |
| Tubulin | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of tubulin (unknown origin) polymerization after 20 mins | 23810282 |
| Tubulin beta-1 chain | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C | 15943482 |
| Unchecked | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of tubulin aggregation | 18396857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20363626 | 10.1016/j.bmcl.2010.03.066 | Saccharomyces cerevisiae | 3 |
| 15943482 | 10.1021/jm0205797 | FaDu | 1 |
| 23810282 | 10.1016/j.bmcl.2013.06.009 | Tubulin | 1 |
| 18396857 | 10.1021/jm701362m | HT-29 | 1 |
| 18396857 | 10.1021/jm701362m | NCI-H460 | 1 |
| 18396857 | 10.1021/jm701362m | Unchecked | 1 |
| 18396857 | 10.1021/jm701362m | NON-PROTEIN TARGET | 1 |
| 15943482 | 10.1021/jm0205797 | Streptococcus pneumoniae | 1 |
| 15943482 | 10.1021/jm0205797 | Tubulin beta-1 chain | 1 |
| 15943482 | 10.1021/jm0205797 | P388 | 1 |
| 15943482 | 10.1021/jm0205797 | DU-145 | 1 |
| 15943482 | 10.1021/jm0205797 | NCI-H460 | 1 |
| 15943482 | 10.1021/jm0205797 | SW-1736 | 1 |
| 15943482 | 10.1021/jm0205797 | SK-N-SH | 1 |
| 15943482 | 10.1021/jm0205797 | BXPC-3 | 1 |
| 15943482 | 10.1021/jm0205797 | Enterobacter cloacae | 1 |
| 15943482 | 10.1021/jm0205797 | Stenotrophomonas maltophilia | 1 |
Data from ChEMBL 36 via Core Engine