Compound Detail
CHEMBL5646855
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CC[C@H](C)[C@@H]1OC(=O)C(C)(C)[C@@H](O)[C@@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O
Basic Information
| ChEMBL ID | CHEMBL5646855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIJATTFJYJZEBT-AXDSYHGFSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
3.07
ALogP
12
HBA
4
HBD
203.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| NCM460 CHEMBL4483264 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| HT-29 CHEMBL384 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| SW-620 CHEMBL612262 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.5 | 6.5 | 316.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 0.04 | nM | 10.4 | Cytotoxicity against human A549 cells expressing K-Ras G12C mutant assessed as r... | 38662398 |
| NCM460 | IC50 | = | 0.24 | nM | 9.62 | Cytotoxicity against human NCM460 cells assessed as reduction in cell viability ... | 38662398 |
| HT-29 | IC50 | = | 0.6 | nM | 9.22 | Cytotoxicity against wild type human HT-29 cells assessed as reduction in cell v... | 38662398 |
| SW-620 | IC50 | = | 3.8 | nM | 8.42 | Cytotoxicity against human SW620 cells expressing K-Ras G12V mutant assessed as ... | 38662398 |
| NCI-H1299 | IC50 | = | 10.5 | nM | 7.98 | Cytotoxicity against human NCI-H1299 cells expressing N-ras mutant assessed as r... | 38662398 |
| DLD-1 | IC50 | = | 59.0 | nM | 7.23 | Cytotoxicity against human DLD-1 cells expressing K-Ras G13D mutant assessed as ... | 38662398 |
| NCI-H460 | IC50 | = | 316.4 | nM | 6.5 | Cytotoxicity against human NCI-H460 cells expressing K-Ras Q61H mutant assessed ... | 38662398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38662398 | 10.1021/acs.jnatprod.4c00013 | DLD-1 | 1 |
| 38662398 | 10.1021/acs.jnatprod.4c00013 | SW-620 | 1 |
| 38662398 | 10.1021/acs.jnatprod.4c00013 | HT-29 | 1 |
| 38662398 | 10.1021/acs.jnatprod.4c00013 | NCI-H460 | 1 |
| 38662398 | 10.1021/acs.jnatprod.4c00013 | A549 | 1 |
| 38662398 | 10.1021/acs.jnatprod.4c00013 | NCI-H1299 | 1 |
| 38662398 | 10.1021/acs.jnatprod.4c00013 | NCM460 | 1 |
Data from ChEMBL 36 via Core Engine