Compound Detail
CHEMBL2392545
TAK-960 Phase I
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Phase I
COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
Basic Information
| ChEMBL ID | CHEMBL2392545 |
| Name | TAK-960 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | GWRSATNRNFYMDI-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
10
Publications
2
Known Names
1
Indications
1
Mechanisms
Molecular Properties
561.6
MW (Da)
3.55
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 inhibitor | INHIBITOR | Serine/threonine-protein kinase PLK1 | ✓ | ✓ |
Indications
Neoplasms
Activity Summary
IC50 3 meas. best 9.1
EC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 CHEMBL3024 | IC50 | 9.1 | 8.9667 | 0.8 | 3 |
| HT-29 CHEMBL384 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 54.0 | % | Rattus norvegicus |
| T1/2 | 5.4 | hr | Rattus norvegicus |
| T1/2 | 3.067 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase PLK1 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of PLK1 (unknown origin) | 33765606 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of PLK1 (unknown origin) using biotinylated-AGAGTVPESIHSFIGDGLV as su... | 36889251 |
| Serine/threonine-protein kinase PLK1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of PLK1 (unknown origin) using biotin-AGAGTVPESIHSFIGDGLV as substrat... | 23664874 |
| HT-29 | EC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human HT-29 cells after 72 hrs by Cell Titer-... | 23664874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23664874 | 10.1016/j.bmcl.2013.02.083 | Rattus norvegicus | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 23664874 | 10.1016/j.bmcl.2013.02.083 | Serine/threonine-protein kinase PLK1 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 23664874 | 10.1016/j.bmcl.2013.02.083 | ADMET | 1 |
| 23664874 | 10.1016/j.bmcl.2013.02.083 | HT-29 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 33765606 | 10.1016/j.ejmech.2021.113314 | Serine/threonine-protein kinase PLK1 | 1 |
| 36889251 | 10.1016/j.ejmech.2023.115242 | Serine/threonine-protein kinase PLK1 | 1 |
Data from ChEMBL 36 via Core Engine