Compound Detail
CHEMBL2408025
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4C(=O)C5=C(CCCC5)C4=O)c(OC)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL2408025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRZLPXMWGQLHNS-PMERELPUSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
2.83
ALogP
9
HBA
1
HBD
128.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLT-4 CHEMBL614177 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.65 | 6.65 | 226.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLT-4 | IC50 | = | 14.0 | nM | 7.85 | Cytotoxicity against human MOLT4 cells after 72 hrs by MTT assay | 24900725 |
| A2780 | IC50 | = | 28.0 | nM | 7.55 | Cytotoxicity against human A2780 cells after 72 hrs by MTT assay | 24900725 |
| PC-3 | IC50 | = | 51.0 | nM | 7.29 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 24900725 |
| MCF7 | IC50 | = | 78.0 | nM | 7.11 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 24900725 |
| K562 | IC50 | = | 109.0 | nM | 6.96 | Cytotoxicity against human K562 cells after 72 hrs by MTT assay | 24900725 |
| HeLa | IC50 | = | 173.0 | nM | 6.76 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 24900725 |
| A549 | IC50 | = | 226.0 | nM | 6.65 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 24900725 |
| MDA-MB-231 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 24900725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900725 | 10.1021/ml400125z | K562 | 2 |
| 24900725 | 10.1021/ml400125z | Caco-2 | 2 |
| 24900725 | 10.1021/ml400125z | MDA-MB-231 | 1 |
| 24900725 | 10.1021/ml400125z | A549 | 1 |
| 24900725 | 10.1021/ml400125z | HeLa | 1 |
| 24900725 | 10.1021/ml400125z | MCF7 | 1 |
| 24900725 | 10.1021/ml400125z | PC-3 | 1 |
| 24900725 | 10.1021/ml400125z | A2780 | 1 |
| 24900725 | 10.1021/ml400125z | MOLT-4 | 1 |
Data from ChEMBL 36 via Core Engine