Compound Detail
CHEMBL4215962
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COc1ncc(-c2ccc3ncn(CCCCC(=O)N4CCOCC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL4215962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCHXSAADLYXVLK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
613.6
MW (Da)
3.58
ALogP
9
HBA
1
HBD
132.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.59 | 5.59 | 2540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 1110.0 | nM | 5.96 | Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay | 28800461 |
| MDA-MB-231 | IC50 | = | 1830.0 | nM | 5.74 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as... | 28800461 |
| SK-HEP1 | IC50 | = | 2250.0 | nM | 5.65 | Antiproliferative activity against human SKHEP1 cells after 72 hrs by SRB assay | 28800461 |
| A549 | IC50 | = | 2540.0 | nM | 5.59 | Antiproliferative activity against human A549 cells after 72 hrs by SRB assay | 28800461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28800461 | 10.1016/j.ejmech.2017.07.074 | HCT-116 | 1 |
| 28800461 | 10.1016/j.ejmech.2017.07.074 | SK-HEP1 | 1 |
| 28800461 | 10.1016/j.ejmech.2017.07.074 | MDA-MB-231 | 1 |
| 28800461 | 10.1016/j.ejmech.2017.07.074 | SNU-638 | 1 |
| 28800461 | 10.1016/j.ejmech.2017.07.074 | A549 | 1 |
Data from ChEMBL 36 via Core Engine