Compound Detail
CHEMBL276820
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Basic Information
| ChEMBL ID | CHEMBL276820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSJKWCGYPAHWDS-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
2.08
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A 172 CHEMBL614512 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Caov-3 cell line CHEMBL614379 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| L1210 CHEMBL386 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.99 | 6.99 | 102.0 | 1 |
| KATO III stomach cancer cell line CHEMBL612700 | IC50 | 6.35 | 6.35 | 448.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 5.85 | 5.825 | 1400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A 172 | IC50 | = | 29.0 | nM | 7.54 | Compound was evaluated for in vitro antiproliferative activity against A172 huma... | 9873436 |
| Caov-3 cell line | IC50 | = | 32.0 | nM | 7.5 | Compound was evaluated for in vitro antiproliferative activity against CAOV-3 hu... | 9873436 |
| L1210 | IC50 | = | 35.0 | nM | 7.46 | Compound was evaluated for in vitro antiproliferative activity against L1210 mou... | 9873436 |
| DLD-1 | IC50 | = | 102.0 | nM | 6.99 | Compound was evaluated for in vitro antiproliferative activity against DLD-1 hum... | 9873436 |
| KATO III stomach cancer cell line | IC50 | = | 448.0 | nM | 6.35 | Compound was evaluated for in vitro antiproliferative activity against KATO-III ... | 9873436 |
| DNA topoisomerase 1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells | 8410981 |
| DNA topoisomerase 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Topoisomerase I by cleavage complex formation in intact human HL-6... | 8410981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1271408 | 10.1021/jm00227a019 | L1210 | 10 |
| 7932525 | 10.1021/jm00045a007 | NON-PROTEIN TARGET | 4 |
| 7381856 | 10.1021/jm00179a016 | P388 | 3 |
| 2155323 | 10.1021/jm00165a014 | Nucleic Acid | 3 |
| 8410981 | 10.1021/jm00070a013 | DNA topoisomerase 1 | 2 |
| 9873436 | 10.1016/s0960-894x(98)00317-5 | DLD-1 | 1 |
| 1271408 | 10.1021/jm00227a019 | No relevant target | 1 |
| 16539384 | 10.1021/jm051029m | Mus musculus | 1 |
| 16539384 | 10.1021/jm051029m | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 9873436 | 10.1016/s0960-894x(98)00317-5 | L1210 | 1 |
| 9873436 | 10.1016/s0960-894x(98)00317-5 | KATO III stomach cancer cell line | 1 |
| 9873436 | 10.1016/s0960-894x(98)00317-5 | Caov-3 cell line | 1 |
| 9873436 | 10.1016/s0960-894x(98)00317-5 | A 172 | 1 |
| 7381856 | 10.1021/jm00179a016 | NON-PROTEIN TARGET | 1 |
| 7381856 | 10.1021/jm00179a016 | ADMET | 1 |
| 7381856 | 10.1021/jm00179a016 | Mus musculus | 1 |
| 2155323 | 10.1021/jm00165a014 | L1210 | 1 |
| 2155323 | 10.1021/jm00165a014 | P388 | 1 |
| 2155323 | 10.1021/jm00165a014 | NON-PROTEIN TARGET | 1 |
| 2155323 | 10.1021/jm00165a014 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine