Compound Detail
CHEMBL4059463
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CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)OCc4cnc([N+](=O)[O-])n4C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
Basic Information
| ChEMBL ID | CHEMBL4059463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTABFXCGOQLKLN-XIFFEERXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
689.7
MW (Da)
2.98
ALogP
14
HBA
1
HBD
201.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 7560.0 | nM | 5.12 | Cytotoxicity against human NCI-H460 cells pretreated for 24 hrs under hypoxic co... | 28350997 |
| NCI-H460 | IC50 | = | 8270.0 | nM | 5.08 | Cytotoxicity against human NCI-H460 cells pretreated for 24 hrs under normoxic c... | 28350997 |
| HT-29 | IC50 | = | 75850.0 | nM | 4.12 | Cytotoxicity against human HT-29 cells pretreated for 24 hrs under hypoxic condi... | 28350997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28350997 | 10.1016/j.ejmech.2017.03.040 | HT-29 | 3 |
| 28350997 | 10.1016/j.ejmech.2017.03.040 | NCI-H460 | 3 |
| 28350997 | 10.1016/j.ejmech.2017.03.040 | Liver | 2 |
| 28350997 | 10.1016/j.ejmech.2017.03.040 | NADPH--cytochrome P450 reductase | 1 |
| 28350997 | 10.1016/j.ejmech.2017.03.040 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine