Compound Detail
CHEMBL4785493
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COC(=O)Cc1coc2cc3c(cc12)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]3NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4785493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VREIUAKDCTWCKO-IBGZPJMESA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.96
ALogP
7
HBA
1
HBD
96.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.09 | 6.09 | 805.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| HaCaT CHEMBL614392 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| COLO357 CHEMBL614778 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| Raji CHEMBL614628 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.36 | 5.36 | 4420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HaCaT | IC50 | = | 810.0 | nM | 6.09 | Cytotoxicity against human HaCat cells assessed as reduction in cell growth incu... | 32827941 |
| HeLa | IC50 | = | 805.0 | nM | 6.09 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 32827941 |
| PANC-1 | IC50 | = | 820.0 | nM | 6.09 | Antiproliferative activity against human PANC-1 cells assessed as reduction in c... | 32827941 |
| COLO357 | IC50 | = | 830.0 | nM | 6.08 | Antiproliferative activity against human COLO357 cells assessed as reduction in ... | 32827941 |
| Raji | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human Raji cells assessed as reduction in cel... | 32827941 |
| SW-620 | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human SW-620 cells assessed as reduction in c... | 32827941 |
| HEK293 | IC50 | = | 4420.0 | nM | 5.36 | Cytotoxicity against human HEK293 cells assessed as reduction in cell growth inc... | 32827941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32827941 | 10.1016/j.ejmech.2020.112724 | COLO357 | 1 |
| 32827941 | 10.1016/j.ejmech.2020.112724 | SW-620 | 1 |
| 32827941 | 10.1016/j.ejmech.2020.112724 | HEK293 | 1 |
| 32827941 | 10.1016/j.ejmech.2020.112724 | Raji | 1 |
| 32827941 | 10.1016/j.ejmech.2020.112724 | HaCaT | 1 |
| 32827941 | 10.1016/j.ejmech.2020.112724 | HeLa | 1 |
| 32827941 | 10.1016/j.ejmech.2020.112724 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine