Compound Detail
CHEMBL3828170
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CC(=O)Oc1ccc(C(=O)C2=C(O)[C@]3(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)[C@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3828170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYXFQGQPWMYIPO-CECZWECNSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
755.0
MW (Da)
11.22
ALogP
8
HBA
1
HBD
124.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 4.91 | 4.91 | 12220.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.88 | 4.88 | 13350.0 | 1 |
| AGS CHEMBL613860 | IC50 | 4.8 | 4.8 | 15720.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.78 | 4.78 | 16600.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 12220.0 | nM | 4.91 | Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... | 27396929 |
| HeLa | IC50 | = | 13350.0 | nM | 4.88 | Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... | 27396929 |
| AGS | IC50 | = | 15720.0 | nM | 4.8 | Cytotoxicity against human AGS cells assessed as growth inhibition after 72 hrs ... | 27396929 |
| A549 | IC50 | = | 16600.0 | nM | 4.78 | Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... | 27396929 |
| Hepatocyte growth factor receptor | IC50 | = | 18900.0 | nM | 4.72 | Inhibition of c-MET (unknown origin) by caliper mobility shift assay | 27396929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27396929 | 10.1016/j.bmc.2016.06.054 | Hepatocyte growth factor receptor | 2 |
| 27396929 | 10.1016/j.bmc.2016.06.054 | NON-PROTEIN TARGET | 2 |
| 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