Compound Detail
CHEMBL5196420
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O=C(Nc1cccc(-c2oc3cc(-c4ccc(F)cc4)ccc3c(=O)c2O)c1)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL5196420 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLGMVHHWPJXBPB-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
487.4
MW (Da)
6.50
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC1937 CHEMBL1075458 | IC50 | 5.16 | 5.16 | 6980.0 | 1 |
| GTL 16 cell line CHEMBL612708 | IC50 | 5.02 | 5.02 | 9640.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.97 | 4.97 | 10730.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.95 | 4.95 | 11170.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.87 | 4.87 | 13450.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.69 | 4.69 | 20460.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.58 | 4.58 | 26350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC1937 | IC50 | = | 6980.0 | nM | 5.16 | Antitumor activity against human HCC1937 cells assessed as inhibit cell prolifer... | 36324491 |
| GTL 16 cell line | IC50 | = | 9640.0 | nM | 5.02 | Antitumor activity against human GTL 16 cell line assessed as inhibit cell proli... | 36324491 |
| HeLa | IC50 | = | 10730.0 | nM | 4.97 | Antitumor activity against human HeLa cells assessed as inhibit cell proliferati... | 36324491 |
| MDA-MB-231 | IC50 | = | 11170.0 | nM | 4.95 | Antitumor activity against human MDA-MB-231 cells assessed as inhibit cell proli... | 36324491 |
| MCF7 | IC50 | = | 13450.0 | nM | 4.87 | Antitumor activity against human MCF7 cells assessed as inhibit cell proliferati... | 36324491 |
| A549 | IC50 | = | 20460.0 | nM | 4.69 | Antitumor activity against human A549 cells assessed as inhibit cell proliferati... | 36324491 |
| HepG2 | IC50 | = | 26350.0 | nM | 4.58 | Antitumor activity against human HepG2 cells assessed as inhibit cell proliferat... | 36324491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36324491 | 10.1039/d2md00148a | MDA-MB-231 | 1 |
| 36324491 | 10.1039/d2md00148a | MCF7 | 1 |
| 36324491 | 10.1039/d2md00148a | HCC1937 | 1 |
| 36324491 | 10.1039/d2md00148a | A549 | 1 |
| 36324491 | 10.1039/d2md00148a | HepG2 | 1 |
| 36324491 | 10.1039/d2md00148a | GTL 16 cell line | 1 |
| 36324491 | 10.1039/d2md00148a | HeLa | 1 |
Data from ChEMBL 36 via Core Engine