Compound Detail
CHEMBL5276794
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC(=O)OC(C)(C)C)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL5276794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYWVCJSEVJHHBW-SANMLTNESA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
2.80
ALogP
9
HBA
1
HBD
117.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| H322 CHEMBL614573 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Jurkat | IC50 | = | 40.0 | nM | 7.4 | Anticancer activity against human Jurkat cells incubated for 48 hrs by MTT assay | 34175539 |
| HL-60 | IC50 | = | 40.0 | nM | 7.4 | Anticancer activity against human HL-60 cells incubated for 48 hrs by MTT assay | 34175539 |
| DU-145 | IC50 | = | 60.0 | nM | 7.22 | Anticancer activity against human DU-145 cells incubated for 48 hrs by MTT assay | 34175539 |
| A549 | IC50 | = | 60.0 | nM | 7.22 | Anticancer activity against human A549 cells incubated for 48 hrs by MTT assay | 34175539 |
| HT-29 | IC50 | = | 70.0 | nM | 7.16 | Anticancer activity against human HT-29 cells incubated for 48 hrs by MTT assay | 34175539 |
| HCT-116 | IC50 | = | 70.0 | nM | 7.16 | Anticancer activity against human HCT-116 cells incubated for 48 hrs by MTT assa... | 34175539 |
| HepG2 | IC50 | = | 160.0 | nM | 6.8 | Anticancer activity against human HepG2 cells incubated for 48 hrs by MTT assay | 34175539 |
| H322 | IC50 | = | 460.0 | nM | 6.34 | Anticancer activity against human H322 cells incubated for 48 hrs by MTT assay | 34175539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34175539 | 10.1016/j.ejmech.2021.113639 | Jurkat | 1 |
| 34175539 | 10.1016/j.ejmech.2021.113639 | HL-60 | 1 |
| 34175539 | 10.1016/j.ejmech.2021.113639 | DU-145 | 1 |
| 34175539 | 10.1016/j.ejmech.2021.113639 | HT-29 | 1 |
| 34175539 | 10.1016/j.ejmech.2021.113639 | HCT-116 | 1 |
| 34175539 | 10.1016/j.ejmech.2021.113639 | HepG2 | 1 |
| 34175539 | 10.1016/j.ejmech.2021.113639 | A549 | 1 |
| 34175539 | 10.1016/j.ejmech.2021.113639 | H322 | 1 |
Data from ChEMBL 36 via Core Engine