Compound Detail
CHEMBL4212488
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CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)CC(C)C)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1
Basic Information
| ChEMBL ID | CHEMBL4212488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPHBJDDGVQSIGJ-SDTWVATMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
5.15
ALogP
7
HBA
4
HBD
134.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Capan-2 CHEMBL1075417 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 170.0 | nM | 6.77 | Antitumor activity against human PANC-1 | 36240545 |
| Capan-2 | IC50 | = | 170.0 | nM | 6.77 | Antitumor activity against human Capan-2 | 36240545 |
| BXPC-3 | IC50 | = | 170.0 | nM | 6.77 | Antitumor activity against human BXPC-3 | 36240545 |
| HepG2 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human HepG2 cells after 72 hrs by sulforhodamine B assay | 30132670 |
| BV-2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of LPS-induced nitric oxide production in mouse BV2 cells after 24 hr... | 30132670 |
| PC-3 | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay | 30132670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30132670 | 10.1021/acs.jnatprod.8b00203 | BV-2 | 2 |
| 30132670 | 10.1021/acs.jnatprod.8b00203 | HepG2 | 1 |
| 30132670 | 10.1021/acs.jnatprod.8b00203 | PC-3 | 1 |
| 36240545 | 10.1016/j.ejmech.2022.114815 | PANC-1 | 1 |
| 36240545 | 10.1016/j.ejmech.2022.114815 | Capan-2 | 1 |
| 36240545 | 10.1016/j.ejmech.2022.114815 | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine