Compound Detail
CHEMBL4582691
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C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)NCCNC(=N)N)[C@@H](CCC(=O)OC)[C@@H]3C
Basic Information
| ChEMBL ID | CHEMBL4582691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPHUQZWMSPXTCL-DWRRUFGFSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
708.9
MW (Da)
5.68
ALogP
8
HBA
6
HBD
201.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.26 | 6.07 | 545.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 545.0 | nM | 6.26 | Photodynamic cytotoxicity against human A549 cells assessed as reduction in cell... | 31132530 |
| A549 | IC50 | = | 886.0 | nM | 6.05 | Photodynamic cytotoxicity against human A549 cells assessed as reduction in cell... | 31132530 |
| A549 | IC50 | = | 1264.0 | nM | 5.9 | Photodynamic cytotoxicity against human A549 cells assessed as reduction in cell... | 31132530 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31132530 | 10.1016/j.ejmech.2019.05.050 | A549 | 18 |
| 31132530 | 10.1016/j.ejmech.2019.05.050 | No relevant target | 4 |
| 31132530 | 10.1016/j.ejmech.2019.05.050 | ADMET | 4 |
Data from ChEMBL 36 via Core Engine