Compound Detail
CHEMBL5612001
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5612001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USEHXUPBCSTAIO-RAUDMRIHSA-N |
6
Targets
6
Activities
1
Assay Types
10
PK Parameters
17
Publications
0
Known Names
Molecular Properties
983.2
MW (Da)
7.05
ALogP
10
HBA
6
HBD
205.0
PSA (Ų)
0.05
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 7.7 | 7.7 | 20.1 | 1 |
| SU-DHL-5 CHEMBL4523561 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.48 | 6.48 | 332.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUClast | 6.12 | hr.mmol | Mus musculus |
| AUClast | 19.4 | hr.mmol | Mus musculus |
| CL | 8.3 | mL.min-1.kg-1 | Mus musculus |
| CL | 8.7 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 17100000.0 | nM | Mus musculus |
| Cmax | 3390000.0 | nM | Mus musculus |
| T1/2 | 3.76 | hr | Mus musculus |
| T1/2 | 2.82 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK7/Cyclin H/MNAT1 | IC50 | = | 20.1 | nM | 7.7 | Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET rat... | 39004018 |
| SU-DHL-5 | IC50 | = | 52.0 | nM | 7.28 | Antiproliferative activity against human SU-DHL-5 cells assessed as cell viabili... | 39004018 |
| MOLT-4 | IC50 | = | 89.0 | nM | 7.05 | Antiproliferative activity against human MOLT-4 cells assessed as cell viability... | 39004018 |
| Jurkat | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human Jurkat cells assessed as cell viability... | 39004018 |
| A549 | IC50 | = | 332.0 | nM | 6.48 | Antiproliferative activity against human A549 cells assessed as cell viability m... | 39004018 |
| OVCAR-3 | IC50 | = | 780.0 | nM | 6.11 | Antiproliferative activity against human OVCAR-3 cells assessed as cell viabilit... | 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 | 16 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | ADMET | 11 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | Jurkat | 2 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | Cyclin-dependent kinase 7 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/Cyclin-dependent kinase 1 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/Cyclin-dependent kinase 2 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/Cyclin-dependent kinase 4 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/Cyclin-dependent kinase 5 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/CDK6 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/Cyclin-dependent kinase 8 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/Cyclin-dependent kinase 9 | 1 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | von Hippel-Lindau disease tumor suppressor/LON peptidase N-terminal domain and RING finger protein 2 | 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 |
| 39004018 | 10.1016/j.ejmech.2024.116613 | CDK7/Cyclin H/MNAT1 | 1 |
Data from ChEMBL 36 via Core Engine