Compound Detail
CHEMBL5567015
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CP(C)(=O)c1c(C#N)ccc2c(-c3nc(NC4CNCC(F)(F)C4)nc4ccsc34)c[nH]c12
Basic Information
| ChEMBL ID | CHEMBL5567015 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIPOXKONBJUOQN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
4.37
ALogP
7
HBA
3
HBD
106.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.24 | 7.24 | 57.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3833 | hr | Homo sapiens |
| T1/2 | 0.35 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 57.9 | nM | 7.24 | Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infe... | 38000213 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38000213 | 10.1016/j.ejmech.2023.115955 | ADMET | 2 |
| 38000213 | 10.1016/j.ejmech.2023.115955 | CDK7/Cyclin H/MNAT1 | 1 |
Data from ChEMBL 36 via Core Engine