Compound Detail
CHEMBL3221256
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CC(/C=C/[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCOCC2)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL3221256 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWHSGUXHAJKMME-YXWNKITCSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
3.29
ALogP
8
HBA
2
HBD
119.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
| HCT-116/VM46 CHEMBL614575 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| L1210 CHEMBL386 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 13.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.49 | nM | 9.31 | Cytotoxicity against human HCT-116 cells assessed as inhibition in cell growth | 33974423 |
| HCT-116/VM46 | IC50 | = | 0.55 | nM | 9.26 | Cytotoxicity against human HCT116/VM46 cells assessed as inhibition in cell grow... | 33974423 |
| L1210 | IC50 | = | 7.8 | nM | 8.11 | Cytotoxicity against mouse L1210 cells assessed as inhibition in cell growth | 33974423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00179A | Mus musculus | 8 |
| - | 10.1039/C0MD00179A | HCT-116 | 2 |
| - | 10.1039/C0MD00179A | Plasma | 1 |
| - | 10.1039/C0MD00179A | Serum | 1 |
| - | 10.1039/C0MD00179A | PC-3 | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | L1210 | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | HCT-116 | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | HCT-116/VM46 | 1 |
Data from ChEMBL 36 via Core Engine