Compound Detail
CHEMBL4754081
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CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(F)cn2)C1
Basic Information
| ChEMBL ID | CHEMBL4754081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTIFUJUJDWUQEV-LSDHHAIUSA-N |
10
Targets
15
Activities
3
Assay Types
9
PK Parameters
19
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
3.30
ALogP
5
HBA
2
HBD
88.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 8.4
EC50 1 meas. best 7.54
Kd 1 meas. best 9.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | Kd | 9.91 | 9.91 | 0.1 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.4 | 7.305 | 4.0 | 4 |
| Cyclin-dependent kinase 3 CHEMBL4442 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cyclin-dependent kinase 9 CHEMBL3116 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 6.48 | 6.48 | 334.0 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 6.27 | 6.27 | 532.0 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 6.26 | 6.26 | 548.0 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | IC50 | 5.56 | 5.56 | 2780.0 | 1 |
| CDK12/Cyclin K CHEMBL4106169 | IC50 | 5.01 | 5.01 | 9850.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 53.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 70.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 19.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 104.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Ka | 4.62 | /uM/s | Homo sapiens |
| T1/2 | 0.43 | hr | Canis lupus familiaris |
| T1/2 | 0.16 | hr | Mus musculus |
| T1/2 | 0.18 | hr | Rattus norvegicus |
| T1/2 | 0.3383 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine