Compound Detail
CHEMBL5199139
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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)N2CCCCC2)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL5199139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQRQHKHQTJZPHP-HXIWXCTNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
4.44
ALogP
7
HBA
2
HBD
109.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116/VM46 CHEMBL614575 | IC50 | 9.23 | 9.23 | 0.6 | 1 |
| L1210 CHEMBL386 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| HCT-116 CHEMBL394 | IC50 | 9.17 | 9.17 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116/VM46 | IC50 | = | 0.59 | nM | 9.23 | Cytotoxicity against human HCT116/VM46 cells assessed as inhibition in cell grow... | 33974423 |
| L1210 | IC50 | = | 0.6 | nM | 9.22 | Cytotoxicity against mouse L1210 cells assessed as inhibition in cell growth | 33974423 |
| HCT-116 | IC50 | = | 0.68 | nM | 9.17 | Cytotoxicity against human HCT-116 cells assessed as inhibition in cell growth | 33974423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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