Compound Detail
CHEMBL4227940
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CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3cccs3)c2)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4227940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNSINARHWVWTEI-WHYMJUELSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
2.03
ALogP
5
HBA
3
HBD
111.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BXPC-3 CHEMBL614530 | IC50 | 8.76 | 8.76 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BXPC-3 | IC50 | = | 1.72 | nM | 8.76 | Antiproliferative activity against human BxPC3 cells after 72 hrs by sulforhodam... | 29571653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29571653 | 10.1016/j.bmc.2018.03.005 | Tubulin | 1 |
| 29571653 | 10.1016/j.bmc.2018.03.005 | BXPC-3 | 1 |
| 29571653 | 10.1016/j.bmc.2018.03.005 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine