Compound Detail
CHEMBL3393784
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Cc1nc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)N(C)[C@@H](Cc2ccsc2)C(N)=O)CC(C)C)nn1-c1cc(Cl)cc(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL3393784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQVOHOLFYOMTFN-HVCNVCAESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
721.7
MW (Da)
2.78
ALogP
9
HBA
6
HBD
214.2
PSA (Ų)
0.07
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.74 | 4.74 | 18300.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK2/Cyclin A2 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Ly... | 25454794 |
| U2OS | IC50 | = | 18300.0 | nM | 4.74 | Cytotoxicity against human U2OS cells assessed as cell viability after 72 hrs by... | 25454794 |
| DU-145 | IC50 | = | 21800.0 | nM | 4.66 | Cytotoxicity against human DU145 cells assessed as cell viability after 72 hrs b... | 25454794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25454794 | 10.1021/jm5015023 | U2OS | 3 |
| 25454794 | 10.1021/jm5015023 | DU-145 | 1 |
| 25454794 | 10.1021/jm5015023 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 25454794 | 10.1021/jm5015023 | CDK2/Cyclin A2 | 1 |
Data from ChEMBL 36 via Core Engine