Compound Detail
CHEMBL5612622
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C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@@H](CN(C)C)c2ccccc2)C3(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5612622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPABJHHKKJIDGX-QFIPXVFZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.85
ALogP
5
HBA
4
HBD
122.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | Ki | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | Ki | = | 2.2 | nM | 8.66 | Inhibition of recombinant GST-tagged CDK7/CycH/MAT1 (unknown origin) extracted f... | 39004018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39004018 | 10.1016/j.ejmech.2024.116613 | CDK7/Cyclin H/MNAT1 | 2 |
Data from ChEMBL 36 via Core Engine