Compound Detail
CHEMBL3899308
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COC1=C(C)C(=O)C2=C(C1=O)[C@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)/C=C/c4ccncc4)N3[C@@H](C#N)[C@H](C2)N1C
Basic Information
| ChEMBL ID | CHEMBL3899308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLTHSHJHDBSFEH-CUEPJPLJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
624.6
MW (Da)
1.80
ALogP
12
HBA
0
HBD
156.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.7 | 7.7 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity against human NCI-H292 cells assessed as decrease in cell viability... | 27487087 |
| NON-PROTEIN TARGET | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity against human NCI-H460 cells assessed as decrease in cell viability... | 27487087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27487087 | 10.1021/acs.jnatprod.6b00433 | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine