Compound Detail
CHEMBL5279604
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CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)NC3CCCC3)n2)c(N2CCC3(CC2)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL5279604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFFYRHIZKRFATP-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
4.12
ALogP
7
HBA
4
HBD
123.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.5
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| OVCAR-3 CHEMBL614213 | EC50 | 7.5 | 7.41 | 32.0 | 2 |
| Kinesin-like protein KIF18A CHEMBL4523403 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
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 |
|---|---|---|---|---|---|---|---|
| OVCAR-3 | EC50 | = | 32.0 | nM | 7.5 | Antiproliferative activity against human OVCAR-3 cells by nuclear count assay | 35286090 |
| OVCAR-3 | EC50 | = | 48.0 | nM | 7.32 | Induction of mitotic arrest in human OVCAR-3 cells assessed as p-histone H3 incu... | 35286090 |
| Kinesin-like protein KIF18A | IC50 | = | 80.0 | nM | 7.1 | 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 | 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