Compound Detail
CHEMBL164269
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CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2.[Na+]
Basic Information
| ChEMBL ID | CHEMBL164269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPSUBMDJBRNXKK-BDQAORGHSA-M |
| Parent Compound | CHEMBL1205903 |
| Active Moiety | CHEMBL1205903 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
1.60
ALogP
6
HBA
3
HBD
112.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| DNA topoisomerase 1 CHEMBL1781 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 14.0 | nM | 7.85 | Concentration that inhibits the proliferation of L1210 cells by 50% | 2537428 |
| DNA topoisomerase 1 | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells | 8410981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3681902 | 10.1021/jm00395a024 | Mus musculus | 4 |
| 423214 | 10.1021/jm00189a018 | P388 | 4 |
| 423214 | 10.1021/jm00189a018 | L1210 | 4 |
| 3735324 | 10.1021/jm00158a044 | L1210 | 3 |
| 7381856 | 10.1021/jm00179a016 | P388 | 3 |
| 7381856 | 10.1021/jm00179a016 | Mus musculus | 1 |
| 7381856 | 10.1021/jm00179a016 | ADMET | 1 |
| 7381856 | 10.1021/jm00179a016 | NON-PROTEIN TARGET | 1 |
| 8410981 | 10.1021/jm00070a013 | DNA topoisomerase 1 | 1 |
| 2537428 | 10.1021/jm00123a038 | DNA topoisomerase 1 | 1 |
| 2537428 | 10.1021/jm00123a038 | L1210 | 1 |
| 423214 | 10.1021/jm00189a018 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine