Compound Detail
CHEMBL4642491
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COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
Basic Information
| ChEMBL ID | CHEMBL4642491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNKUNFBRYLQETD-LJQANCHMSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
5.82
ALogP
7
HBA
2
HBD
100.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase TTK CHEMBL3983 | IC50 | 9.3 | 8.56 | 0.5 | 2 |
| HeLa CHEMBL399 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.833 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.167 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 55.0 | % | Rattus norvegicus |
| F | 39.0 | % | Canis lupus familiaris |
| T1/2 | 7.0 | hr | Canis lupus familiaris |
| T1/2 | 5.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase TTK | IC50 | = | 0.5 | nM | 9.3 | Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... | 32338514 |
| Dual specificity protein kinase TTK | IC50 | = | 15.0 | nM | 7.82 | Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... | 32338514 |
| HeLa | IC50 | = | 57.0 | nM | 7.24 | Antiproliferative activity against human HeLa cells after 96 hrs by crystal viol... | 32338514 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32338514 | 10.1021/acs.jmedchem.9b02035 | ADMET | 13 |
| 32338514 | 10.1021/acs.jmedchem.9b02035 | Dual specificity protein kinase TTK | 2 |
| 32338514 | 10.1021/acs.jmedchem.9b02035 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine