Compound Detail
CHEMBL16932
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C=C1C[C@H]2C=Nc3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C=N5)c(OC)cc3C(=O)N2C1
Basic Information
| ChEMBL ID | CHEMBL16932 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYNCKSRRIFFPJS-GOTSBHOMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
5.31
ALogP
8
HBA
0
HBD
102.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 10.21 | 10.125 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 0.062 | nM | 10.21 | Cytotoxicity against human NCI-H460 cells after 24 hrs under hypoxic condition b... | 29079474 |
| NCI-H460 | IC50 | = | 0.092 | nM | 10.04 | Cytotoxicity against human NCI-H460 cells after 24 hrs under normoxic condition ... | 29079474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14971896 | 10.1021/jm030897l | Nucleic Acid | 4 |
| 14971896 | 10.1021/jm030897l | MDA-MB-231 | 2 |
| 14971896 | 10.1021/jm030897l | K562 | 2 |
| 29079474 | 10.1016/j.bmcl.2017.10.023 | NCI-H460 | 2 |
| 14971896 | 10.1021/jm030897l | NCI-H23 | 1 |
| 14971896 | 10.1021/jm030897l | CCRF-CEM | 1 |
| 14971896 | 10.1021/jm030897l | HL-60 | 1 |
| 14971896 | 10.1021/jm030897l | HCT-15 | 1 |
| 14971896 | 10.1021/jm030897l | HCT-116 | 1 |
| 29079474 | 10.1016/j.bmcl.2017.10.023 | Unchecked | 1 |
| 14971896 | 10.1021/jm030897l | COLO 205 | 1 |
| 14971896 | 10.1021/jm030897l | NCI-H460 | 1 |
| 14971896 | 10.1021/jm030897l | NCI-H322M | 1 |
| 14971896 | 10.1021/jm030897l | MOLT-4 | 1 |
| 14971896 | 10.1021/jm030897l | NCI-H226 | 1 |
| 14971896 | 10.1021/jm030897l | HOP-92 | 1 |
| 14971896 | 10.1021/jm030897l | HOP-62 | 1 |
| 14971896 | 10.1021/jm030897l | EKVX | 1 |
| 14971896 | 10.1021/jm030897l | A549 | 1 |
| 14971896 | 10.1021/jm030897l | SR | 1 |
Data from ChEMBL 36 via Core Engine