Compound Detail
CHEMBL5083562
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CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL5083562 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJXKRMSSYMKBKV-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
3.37
ALogP
8
HBA
4
HBD
136.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.96
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-like protein KIF18A CHEMBL4523403 | IC50 | 7.09 | 6.98 | 82.0 | 2 |
| OVCAR-3 CHEMBL614213 | EC50 | 6.96 | 6.84 | 110.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 76.0 | mL.min-1.g-1 | Mus musculus |
| CL | 74.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2430.0 | nM | Mus musculus |
| F | 13.0 | % | Mus musculus |
| Fu | 0.019 | - | Not specified |
| T1/2 | 3.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kinesin-like protein KIF18A | IC50 | = | 82.0 | nM | 7.09 | Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed ... | - |
| OVCAR-3 | EC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human OVCAR-3 cells by nuclear count assay | 35286090 |
| Kinesin-like protein KIF18A | IC50 | = | 135.0 | nM | 6.87 | Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed ... | 35286090 |
| OVCAR-3 | EC50 | = | 190.0 | nM | 6.72 | Induction of mitotic arrest in human OVCAR-3 cells assessed as p-histone H3 incu... | 35286090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35286090 | 10.1021/acs.jmedchem.1c02030 | ADMET | 8 |
| 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