Compound Detail
CHEMBL4286684
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CC(C)(O)C#Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2oc(C(C)(C)O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL4286684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGDDSGRLCFNLFP-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
2.40
ALogP
6
HBA
4
HBD
142.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ZR-75-30 CHEMBL1075613 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ZR-75-30 | IC50 | = | 62000.0 | nM | 4.21 | Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay | 30109001 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30109001 | 10.1039/C8MD00219C | Unchecked | 2 |
| 30109001 | 10.1039/C8MD00219C | A549 | 1 |
| 30109001 | 10.1039/C8MD00219C | HCT-116 | 1 |
| 30109001 | 10.1039/C8MD00219C | ZR-75-30 | 1 |
Data from ChEMBL 36 via Core Engine