Compound Detail
CHEMBL3597129
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Basic Information
| ChEMBL ID | CHEMBL3597129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWXZESZPXUTHHY-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
5.64
ALogP
7
HBA
1
HBD
78.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.96 | 7.855 | 11.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.12 | 7.12 | 76.8 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.98 | 6.98 | 105.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.04 | 5.04 | 9042.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human SMMC-7221 cells after 48 hrs by MTT ass... | 25937236 |
| NON-PROTEIN TARGET | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay | 25937236 |
| HCT-116 | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay | 25937236 |
| HepG2 | IC50 | = | 76.8 | nM | 7.12 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 25937236 |
| SK-OV-3 | IC50 | = | 105.2 | nM | 6.98 | Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay | 25937236 |
| Unchecked | IC50 | = | 9042.0 | nM | 5.04 | Inhibition of pig microtubule polymerization after 30 mins by turbidimetric assa... | 25937236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25937236 | 10.1016/j.bmc.2015.04.055 | NON-PROTEIN TARGET | 2 |
| 25937236 | 10.1016/j.bmc.2015.04.055 | Unchecked | 1 |
| 25937236 | 10.1016/j.bmc.2015.04.055 | SK-OV-3 | 1 |
| 25937236 | 10.1016/j.bmc.2015.04.055 | HepG2 | 1 |
| 25937236 | 10.1016/j.bmc.2015.04.055 | HCT-116 | 1 |
| 25937236 | 10.1016/j.bmc.2015.04.055 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine