Compound Detail
CHEMBL5199065
ISTISOCICLIB 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL5199065 |
| Name | ISTISOCICLIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | VYKCLMALANGCDF-STQMWFEESA-N |
24
Targets
34
Activities
1
Assay Types
30
PK Parameters
20
Publications
6
Known Names
1
Indications
Molecular Properties
287.4
MW (Da)
2.92
ALogP
5
HBA
2
HBD
68.2
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Neoplasms
Activity Summary
IC50 34 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.22 | 8.22 | 6.0 | 3 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.22 | 8.22 | 6.0 | 5 |
| Cyclin-dependent kinase 13 CHEMBL1795192 | IC50 | 6.43 | 6.43 | 372.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.4 | 6.4 | 396.0 | 1 |
| CDK2/Cyclin A1 CHEMBL3038470 | IC50 | 6.4 | 6.4 | 397.0 | 1 |
| Cyclin-dependent kinase 12 CHEMBL3559692 | IC50 | 6.23 | 6.23 | 588.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
| BT-549 CHEMBL614072 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| BT-20 CHEMBL613870 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
| Hs-578T CHEMBL614645 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
| CDK3/Cyclin E CHEMBL3038471 | IC50 | 5.85 | 4.925 | 1420.0 | 2 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 5.82 | 5.06 | 1510.0 | 2 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 5.5 | 4.75 | 3130.0 | 2 |
| CDK6/cyclin D1 CHEMBL2111455 | IC50 | 5.4 | 4.7 | 3950.0 | 2 |
| Cyclin-dependent kinase 13/Cyclin-K CHEMBL4296067 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
| Cyclin-dependent kinase 14/Cyclin-Y CHEMBL4296115 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Cyclin-C/Cyclin-dependent kinase 19 CHEMBL3883323 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| CDK18/Cyclin Y CHEMBL4106161 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| CDK17/Cyclin-Y CHEMBL4523637 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1700.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3591.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4007.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 7.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.93 | mL.min-1.kg-1 | Homo sapiens |
| CL | 44.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 23.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 51.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1743.15 | nM | Mus musculus |
| Cmax | 1430.01 | nM | Rattus norvegicus |
| Cmax | 1718.8 | nM | Canis lupus familiaris |
| F | 33.0 | % | Mus musculus |
| F | 84.5 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 6.0 | hr | Mus musculus |
| T1/2 | 46.72 | hr | Rattus norvegicus |
| T1/2 | 6.0 | hr | Canis lupus familiaris |
| T1/2 | 6.0 | hr | Homo sapiens |
| T1/2 | 12.92 | hr | Mus musculus |
| T1/2 | 8.5 | hr | Rattus norvegicus |
| T1/2 | 4.717 | hr | Canis lupus familiaris |
| T1/2 | 22.35 | hr | Homo sapiens |
| T1/2 | 6.233 | hr | Mus musculus |
| T1/2 | 1.967 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine