Compound Detail
CHEMBL5613124
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Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCC#Cc2ccc(C(=O)Nc3n[nH]c4c3CN([C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5613124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYYDSXBCSDVENM-GCNSRGKDSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
940.2
MW (Da)
7.34
ALogP
10
HBA
5
HBD
175.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.68 | 7.68 | 21.1 | 1 |
| SU-DHL-5 CHEMBL4523561 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.61 | 5.61 | 2440.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 5.47 | 5.47 | 3360.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.12 | 5.12 | 7570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 21.1 | nM | 7.68 | Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET rat... | 39004018 |
| SU-DHL-5 | IC50 | = | 1950.0 | nM | 5.71 | Antiproliferative activity against human SU-DHL-5 cells assessed as cell viabili... | 39004018 |
| MOLT-4 | IC50 | = | 2440.0 | nM | 5.61 | Antiproliferative activity against human MOLT-4 cells assessed as cell viability... | 39004018 |
| OVCAR-3 | IC50 | = | 3360.0 | nM | 5.47 | Antiproliferative activity against human OVCAR-3 cells assessed as cell viabilit... | 39004018 |
| Jurkat | IC50 | = | 6300.0 | nM | 5.2 | Antiproliferative activity against human Jurkat cells assessed as cell viability... | 39004018 |
| A549 | IC50 | = | 7570.0 | nM | 5.12 | Antiproliferative activity against human A549 cells assessed as cell viability m... | 39004018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39004018 | 10.1016/j.ejmech.2024.116613 | CDK7/Cyclin H/MNAT1 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/Cyclin-dependent kinase 7 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | Jurkat | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | OVCAR-3 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | SU-DHL-5 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | MOLT-4 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | A549 | 1 |
Data from ChEMBL 36 via Core Engine