Compound Detail
CHEMBL3774976
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COC(=O)[C@H](O)[C@H]1NC(=O)CN(C)C(=O)/C=C/[C@@H](CO)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O
Basic Information
| ChEMBL ID | CHEMBL3774976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSQLTPPKKYNCMH-VXNVYOQZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
2.64
ALogP
9
HBA
4
HBD
171.6
PSA (Ų)
0.15
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.04 | 5.04 | 9130.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 9130.0 | nM | 5.04 | Cytotoxicity against human K562 cells assessed as cell viability after 72 hrs by... | 26814890 |
| NON-PROTEIN TARGET | IC50 | = | 15200.0 | nM | 4.82 | Cytotoxicity against human K562/G cells assessed as cell viability after 72 hrs ... | 26814890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26814890 | 10.1021/acs.jmedchem.5b01841 | K562 | 1 |
| 26814890 | 10.1021/acs.jmedchem.5b01841 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine