Compound Detail
CHEMBL3828445
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CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C3=C2OC2C=C(O)C(=O)C=C2C3=O)[C@@]1(C)CCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL3828445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAMNQHRXCSLJET-GHVHCIADSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
668.9
MW (Da)
9.85
ALogP
6
HBA
1
HBD
97.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AGS CHEMBL613860 | IC50 | 5.11 | 5.11 | 7840.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.0 | 5.0 | 9880.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.99 | 4.99 | 10260.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 4.92 | 4.92 | 11990.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.84 | 4.84 | 14350.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.77 | 4.77 | 16860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AGS | IC50 | = | 7840.0 | nM | 5.11 | Cytotoxicity against human AGS cells assessed as growth inhibition after 72 hrs ... | 27396929 |
| NON-PROTEIN TARGET | IC50 | = | 9880.0 | nM | 5.0 | Cytotoxicity against human MIAPaCa2 cells assessed as growth inhibition after 72... | 27396929 |
| HeLa | IC50 | = | 10260.0 | nM | 4.99 | Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... | 27396929 |
| Hepatocyte growth factor receptor | IC50 | = | 11990.0 | nM | 4.92 | Inhibition of c-MET (unknown origin) by caliper mobility shift assay | 27396929 |
| A549 | IC50 | = | 13100.0 | nM | 4.88 | Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... | 27396929 |
| HepG2 | IC50 | = | 14350.0 | nM | 4.84 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... | 27396929 |
| HT-29 | IC50 | = | 16860.0 | nM | 4.77 | Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... | 27396929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27396929 | 10.1016/j.bmc.2016.06.054 | Hepatocyte growth factor receptor | 3 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | NON-PROTEIN TARGET | 3 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | HepG2 | 1 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | AGS | 1 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | A549 | 1 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | HeLa | 1 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine