Compound Detail
CHEMBL5084062
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CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(O)(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
Basic Information
| ChEMBL ID | CHEMBL5084062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNJWPYAUEYTPST-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
720.9
MW (Da)
4.59
ALogP
11
HBA
4
HBD
156.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| CAL-51 CHEMBL1075411 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 3.0 | nM | 8.52 | Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu k... | 34459599 |
| CAL-51 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... | 34459599 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34459599 | 10.1021/acs.jmedchem.1c00635 | Dual specificity protein kinase TTK | 1 |
| 34459599 | 10.1021/acs.jmedchem.1c00635 | CAL-51 | 1 |
| 34459599 | 10.1021/acs.jmedchem.1c00635 | No relevant target | 1 |
| 34459599 | 10.1021/acs.jmedchem.1c00635 | ADMET | 1 |
| 34459599 | 10.1021/acs.jmedchem.1c00635 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine