Compound Detail
CHEMBL4794117
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=C1c2cc3c(cc2OC1(F)F)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3
Basic Information
| ChEMBL ID | CHEMBL4794117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHUGGOROYSXVPV-KRWDZBQOSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
4.50
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 11.0 | 11.0 | 0.0 | 1 |
| COLO357 CHEMBL614778 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
| HeLa CHEMBL399 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| HaCaT CHEMBL614392 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| Raji CHEMBL614628 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 0.01 | nM | 11.0 | Antiproliferative activity against human PANC-1 cells assessed as reduction in c... | 32827941 |
| COLO357 | IC50 | = | 0.02 | nM | 10.7 | Antiproliferative activity against human COLO357 cells assessed as reduction in ... | 32827941 |
| HEK293 | IC50 | = | 0.03 | nM | 10.52 | Cytotoxicity against human HEK293 cells assessed as reduction in cell growth inc... | 32827941 |
| HaCaT | IC50 | = | 0.03 | nM | 10.52 | Cytotoxicity against human HaCat cells assessed as reduction in cell growth incu... | 32827941 |
| HeLa | IC50 | = | 0.03 | nM | 10.52 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 32827941 |
| SW-620 | IC50 | = | 0.04 | nM | 10.4 | Antiproliferative activity against human SW-620 cells assessed as reduction in c... | 32827941 |
| Raji | IC50 | = | 0.05 | nM | 10.3 | Antiproliferative activity against human Raji cells assessed as reduction in cel... | 32827941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32827941 | 10.1016/j.ejmech.2020.112724 | ADMET | 6 |
| 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