Compound Detail
CHEMBL558630
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NC1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3C1=[N+]2CC4.O=C([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL558630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWNXNXVLBBLBNW-IHSOURIASA-N |
| Parent Compound | CHEMBL518678 |
| Active Moiety | CHEMBL518678 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
0.05
ALogP
5
HBA
3
HBD
91.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.92 | 6.92 | 119.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 119.0 | nM | 6.92 | Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay | 15332840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15332840 | 10.1021/np034084b | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine