Compound Detail
CHEMBL3928982
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CC[C@H](C)[C@H](NC(=O)[C@@]1(C)CCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](CNS(C)(=O)=O)Cc2ccccc2)cs1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3928982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFIOTMASTNFYOB-IWIKHIKTSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
749.0
MW (Da)
3.53
ALogP
10
HBA
3
HBD
167.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.31 | 7.91 | 4.9 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 4.9 | nM | 8.31 | Cytotoxicity against human MDA-MB-361/DYT2 cells assessed as decrease in cell vi... | 27882198 |
| NON-PROTEIN TARGET | IC50 | = | 5.32 | nM | 8.27 | Cytotoxicity against MDR1 deficient human KB cells assessed as decrease in cell ... | 27882198 |
| NON-PROTEIN TARGET | IC50 | = | 9.24 | nM | 8.03 | Cytotoxicity against human NCI-N87 cells assessed as decrease in cell viability ... | 27882198 |
| NON-PROTEIN TARGET | IC50 | = | 93.7 | nM | 7.03 | 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