Compound Detail
CHEMBL5073101
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CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCC(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)c1
Basic Information
| ChEMBL ID | CHEMBL5073101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWMZNMOTNWNVDX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
689.9
MW (Da)
5.87
ALogP
9
HBA
3
HBD
123.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| CAL-51 CHEMBL1075411 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | 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 | = | 2.0 | nM | 8.7 | Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu k... | 34459599 |
| CAL-51 | IC50 | = | 10.0 | nM | 8.0 | Antiproliferative activity against human CAL-51 cells assessed as inhibition of ... | 34459599 |
| Cytochrome P450 3A4 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of CYP3A4 in human liver microsomes using ketoconazole as substrate i... | 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