Compound Detail
CHEMBL2385807
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O=C(Nc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1)c1cnc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL2385807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPLDBNPUMXSTTO-NNOJJDTRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
788.9
MW (Da)
10.70
ALogP
8
HBA
3
HBD
150.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.77 | 6.76 | 170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 170.0 | nM | 6.77 | Phototoxicity against human A549 cells incubated for 24 hrs followed by UV-irrad... | 23639546 |
| A549 | IC50 | = | 180.0 | nM | 6.75 | Phototoxicity against human A549 cells incubated for 24 hrs followed by exposure... | 23639546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23639546 | 10.1016/j.bmcl.2013.03.126 | A549 | 2 |
Data from ChEMBL 36 via Core Engine