Compound Detail
CHEMBL3092452
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C[C@@H](O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1ccc(NCCN)cc1C4=O
Basic Information
| ChEMBL ID | CHEMBL3092452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMEDYQARUYWOTG-UNKUOTRSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
0.61
ALogP
9
HBA
6
HBD
157.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H226 CHEMBL614740 | EC50 | 9.01 | 9.01 | 1.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H226 | EC50 | = | 0.9859 | nM | 9.01 | Antiproliferative activity against human NCI-H226 cells assessed as ATP level af... | 24900599 |
| NON-PROTEIN TARGET | EC50 | = | 1.275 | nM | 8.89 | Antiproliferative activity against human 786-O cells assessed as ATP level after... | 24900599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900599 | 10.1021/ml400362m | NCI-H226 | 1 |
| 24900599 | 10.1021/ml400362m | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine