Compound Detail
CHEMBL3742223
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CC(C)C[C@H](N)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-])C(=O)N[C@H](C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL3742223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZAHMBPBFWMJMP-FWHQLRIDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
890.0
MW (Da)
0.09
ALogP
13
HBA
10
HBD
332.7
PSA (Ų)
0.03
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human A549 cells after 120 hrs by MTT assay | 26520842 |
| NON-PROTEIN TARGET | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human HL60 cells after 120 hrs by MTT assay | 26520842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26520842 | 10.1016/j.ejmech.2015.10.012 | A549 | 6 |
| 26520842 | 10.1016/j.ejmech.2015.10.012 | HL-60 | 4 |
| 26520842 | 10.1016/j.ejmech.2015.10.012 | Molecular identity unknown | 2 |
| 26520842 | 10.1016/j.ejmech.2015.10.012 | NON-PROTEIN TARGET | 1 |
| 26520842 | 10.1016/j.ejmech.2015.10.012 | DNA topoisomerase 1 | 1 |
| 26520842 | 10.1016/j.ejmech.2015.10.012 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine