Compound Detail
CHEMBL3981142
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CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NCCc2cscn2)cs1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3981142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNZDWMOUVMIWJS-NXFKPKFZSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
648.9
MW (Da)
4.06
ALogP
10
HBA
2
HBD
133.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.43 | 8.1075 | 3.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3.69 | nM | 8.43 | Cytotoxicity against MDR1 deficient human KB cells assessed as decrease in cell ... | 27882198 |
| NON-PROTEIN TARGET | IC50 | = | 6.45 | nM | 8.19 | Cytotoxicity against human MDA-MB-361/DYT2 cells assessed as decrease in cell vi... | 27882198 |
| NON-PROTEIN TARGET | IC50 | = | 9.0 | nM | 8.05 | Cytotoxicity against human NCI-N87 cells assessed as decrease in cell viability ... | 27882198 |
| NON-PROTEIN TARGET | IC50 | = | 17.5 | nM | 7.76 | Cytotoxicity against human KB 8.5 cells expressing MDR1 assessed as decrease in ... | 27882198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27882198 | 10.1021/acsmedchemlett.6b00274 | NON-PROTEIN TARGET | 4 |
| 27882198 | 10.1021/acsmedchemlett.6b00274 | KB | 1 |
Data from ChEMBL 36 via Core Engine