Compound Detail
CHEMBL5613656
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCOc2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5613656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQDNKGFWJQBIFN-NBYDEXLBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
989.3
MW (Da)
7.08
ALogP
11
HBA
6
HBD
214.2
PSA (Ų)
0.05
QED
4
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 12.6 | nM | 7.9 | Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET rat... | 39004018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/Cyclin-dependent kinase 7 | 2 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | CDK7/Cyclin H/MNAT1 | 1 |
Data from ChEMBL 36 via Core Engine