Compound Detail
CHEMBL5076091
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
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL5076091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZGYQJDGUVDYIK-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
4.69
ALogP
6
HBA
3
HBD
124.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.96
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| OVCAR-3 CHEMBL614213 | EC50 | 7.96 | 7.96 | 11.0 | 2 |
| Kinesin-like protein KIF18A CHEMBL4523403 | IC50 | 7.21 | 7.21 | 61.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 154613.13 | ng.hr.mL-1 | Mus musculus |
| CL | 90.0 | mL.min-1.g-1 | Mus musculus |
| CL | 90.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 26500.0 | nM | Mus musculus |
| Fu | 0.015 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OVCAR-3 | EC50 | = | 11.0 | nM | 7.96 | Induction of mitotic arrest in human OVCAR-3 cells assessed as p-histone H3 incu... | 35286090 |
| OVCAR-3 | EC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human OVCAR-3 cells by nuclear count assay | 35286090 |
| Kinesin-like protein KIF18A | IC50 | = | 61.0 | nM | 7.21 | Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed ... | - |
| Kinesin-like protein KIF18A | IC50 | = | 61.0 | nM | 7.21 | Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed ... | 35286090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35286090 | 10.1021/acs.jmedchem.1c02030 | ADMET | 6 |
| 35286090 | 10.1021/acs.jmedchem.1c02030 | OVCAR-3 | 2 |
| 35286090 | 10.1021/acs.jmedchem.1c02030 | Kinesin-like protein KIF18A | 1 |
Data from ChEMBL 36 via Core Engine