Compound Detail
CHEMBL5276935
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CN(CCO)c1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)n2)c(N2CCC3(CC2)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL5276935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFNAUKBXAZQINA-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
512.7
MW (Da)
3.86
ALogP
7
HBA
2
HBD
102.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.45
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-like protein KIF18A CHEMBL4523403 | IC50 | 6.6 | 6.6 | 253.0 | 1 |
| OVCAR-3 CHEMBL614213 | EC50 | 6.45 | 6.4 | 358.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 399.0 | mL.min-1.g-1 | Mus musculus |
| CL | 399.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kinesin-like protein KIF18A | IC50 | = | 253.0 | nM | 6.6 | Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed ... | 35286090 |
| OVCAR-3 | EC50 | = | 358.0 | nM | 6.45 | Antiproliferative activity against human OVCAR-3 cells by nuclear count assay | 35286090 |
| OVCAR-3 | EC50 | = | 449.0 | nM | 6.35 | 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 | 2 |
| 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