Compound Detail
CHEMBL3597136
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Basic Information
| ChEMBL ID | CHEMBL3597136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXWZTRQOXYICGJ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
4.09
ALogP
7
HBA
1
HBD
75.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.05 | 7.95 | 9.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 7.3 | 7.3 | 50.6 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.03 | 7.03 | 93.7 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against human SMMC-7221 cells after 48 hrs by MTT ass... | 25937236 |
| NON-PROTEIN TARGET | IC50 | = | 14.0 | nM | 7.85 | Antiproliferative activity against human A2780S cells after 48 hrs by MTT assay | 25937236 |
| HepG2 | IC50 | = | 50.6 | nM | 7.3 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 25937236 |
| HCT-116 | IC50 | = | 93.7 | nM | 7.03 | Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay | 25937236 |
| SK-OV-3 | IC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay | 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 | 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 |
Data from ChEMBL 36 via Core Engine