Compound Detail
CHEMBL4446357
EBVACICLIB 🧪 Phase II
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🧪 Phase II
C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
Basic Information
| ChEMBL ID | CHEMBL4446357 |
| Name | EBVACICLIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | QIEKHLDZKRQLLN-FOIQADDNSA-N |
17
Targets
35
Activities
3
Assay Types
6
PK Parameters
20
Publications
2
Known Names
4
Indications
Molecular Properties
471.5
MW (Da)
2.04
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Breast Neoplasms, Male Fallopian Tube Neoplasms Ovarian Neoplasms Neoplasms
Activity Summary
Ki 22 meas. best 10.1
IC50 8 meas. best 7.7
EC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK6/cyclin D1 CHEMBL2111455 | Ki | 10.1 | 10.072 | 0.1 | 5 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.92 | 9.915 | 0.1 | 6 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | Ki | 8.9 | 8.9 | 1.2 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | Ki | 8.86 | 8.86 | 1.4 | 4 |
| OVCAR-3 CHEMBL614213 | EC50 | 8.4 | 7.875 | 4.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | EC50 | 8.05 | 8.05 | 9.0 | 1 |
| Retinoblastoma-associated protein CHEMBL5288 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | Ki | 7.71 | 7.71 | 19.6 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | EC50 | 6.22 | 6.22 | 597.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 63.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 8.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 13.0 | % | Mus musculus |
| F | 59.0 | % | Canis lupus familiaris |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine