Compound Detail
CHEMBL5613531
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CCC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@@H](CN(C)C)c2ccccc2)C3(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5613531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWSDWOYFAZHKHK-QFIPXVFZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
4.07
ALogP
5
HBA
4
HBD
122.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 8.17 | 8.17 | 6.8 | 1 |
| SU-DHL-5 CHEMBL4523561 | IC50 | 6.75 | 6.75 | 176.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 6.22 | 6.22 | 598.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 6.05 | 6.05 | 896.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.79 | 5.79 | 1630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 6.8 | nM | 8.17 | Inhibition of CDK7/CycH/MAT1 (unknown origin) | 39004018 |
| SU-DHL-5 | IC50 | = | 176.0 | nM | 6.75 | Antiproliferative activity against human SU-DHL-5 cells assessed as cell viabili... | 39004018 |
| MOLT-4 | IC50 | = | 598.0 | nM | 6.22 | Antiproliferative activity against human MOLT-4 cells assessed as cell viability... | 39004018 |
| OVCAR-3 | IC50 | = | 896.0 | nM | 6.05 | Antiproliferative activity against human OVCAR-3 cells assessed as cell viabilit... | 39004018 |
| Jurkat | IC50 | = | 1190.0 | nM | 5.92 | Antiproliferative activity against human Jurkat cells assessed as cell viability... | 39004018 |
| A549 | IC50 | = | 1630.0 | nM | 5.79 | 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 | 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