Compound Detail
CHEMBL1215677
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1215677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVVRLPMMRCAKBP-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
3.32
ALogP
5
HBA
2
HBD
73.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Kd 1 meas. best 9.3
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 170.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.034 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 0.5 | nM | 9.3 | Binding affinity to Hsp90 N-terminal ATPase domain by isothermal titration calor... | 20662534 |
| HCT-116 | IC50 | = | 21.0 | nM | 7.68 | Cytotoxicity against human HCT116 cells by Alamar blue assay | 20662534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20662534 | 10.1021/jm100060b | HCT-116 | 4 |
| 20662534 | 10.1021/jm100060b | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 20662534 | 10.1021/jm100060b | No relevant target | 2 |
| 20662534 | 10.1021/jm100060b | ADMET | 2 |
| 20662534 | 10.1021/jm100060b | Mus musculus | 1 |
| 20662534 | 10.1021/jm100060b | Unchecked | 1 |
| 20662534 | 10.1021/jm100060b | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine