Compound Detail
CHEMBL5287177
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)c2ncc(NS(C)(=O)=O)nc2N2CCC3(CC2)CC3)n1
Basic Information
| ChEMBL ID | CHEMBL5287177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEJRJBGBBKFHPC-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
13
PK Parameters
8
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
1.95
ALogP
9
HBA
3
HBD
163.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
EC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-157 CHEMBL1075496 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| OVCAR-3 CHEMBL614213 | EC50 | 7.5 | 7.5 | 32.0 | 2 |
| Kinesin-like protein KIF18A CHEMBL5291576 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Kinesin-like protein KIF18A CHEMBL4523403 | IC50 | 7.02 | 7.02 | 96.0 | 1 |
| Centromere-associated protein E CHEMBL5870 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 13818.12 | ng.hr.mL-1 | Mus musculus |
| AUC | 62369.72 | ng.hr.mL-1 | Mus musculus |
| CL | 64.0 | mL.min-1.g-1 | Mus musculus |
| CL | 127.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 23.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2150.0 | nM | Mus musculus |
| Cmax | 6100.0 | nM | Mus musculus |
| Cmax | 22600.0 | nM | Mus musculus |
| F | 35.0 | % | Mus musculus |
| Fu | 0.022 | - | Not specified |
| Fu | 0.022 | - | Mus musculus |
| Fu | 0.022 | - | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OVCAR-3 | EC50 | = | 32.0 | nM | 7.5 | Induction of mitotic arrest in human OVCAR-3 cells assessed as p-histone H3 incu... | 35286090 |
| OVCAR-3 | EC50 | = | 32.0 | nM | 7.5 | Antiproliferative activity against human OVCAR-3 cells by nuclear count assay | 35286090 |
| MDA-MB-157 | IC50 | = | 32.0 | nM | 7.5 | Induction of mitotic arrest in TP53 mutant human MDA-MB-157 cells assessed as mu... | 35286090 |
| Kinesin-like protein KIF18A | IC50 | = | 77.0 | nM | 7.11 | Inhibition of recombinant His-tagged mouse KIF18A expressed in Trichoplusia ni i... | 35286090 |
| Kinesin-like protein KIF18A | IC50 | = | 96.0 | nM | 7.02 | Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed ... | 35286090 |
| Centromere-associated protein E | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of recombinant GST-tagged human CENP-E assessed as inhibition of micr... | 35286090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35286090 | 10.1021/acs.jmedchem.1c02030 | ADMET | 19 |
| 35286090 | 10.1021/acs.jmedchem.1c02030 | OVCAR-3 | 5 |
| 35286090 | 10.1021/acs.jmedchem.1c02030 | Kinesin-like protein KIF18A | 2 |
| 35286090 | 10.1021/acs.jmedchem.1c02030 | No relevant target | 2 |
| 35286090 | 10.1021/acs.jmedchem.1c02030 | Kinesin-like protein KIF11 | 1 |
| 35286090 | 10.1021/acs.jmedchem.1c02030 | Centromere-associated protein E | 1 |
| 35286090 | 10.1021/acs.jmedchem.1c02030 | MDA-MB-157 | 1 |
| 35286090 | 10.1021/acs.jmedchem.1c02030 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine