Compound Detail
CHEMBL120872
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C#CCN(Cc1cc2c(=O)n(C)c(CN(CC)CC)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
Basic Information
| ChEMBL ID | CHEMBL120872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNSMFFPJYRGLQE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.1
MW (Da)
4.39
ALogP
7
HBA
1
HBD
83.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| WIL2 CHEMBL612809 | IC50 | 9.15 | 9.145 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| WIL2 | IC50 | = | 0.71 | nM | 9.15 | Growth inhibitory activity against human lymphoblastoid W1L2 cell line | 12166942 |
| WIL2 | IC50 | = | 0.73 | nM | 9.14 | Growth inhibitory activity against human lymphoblastoid W1L2 cell line in presen... | 12166942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12166942 | 10.1021/jm011081s | WIL2 | 2 |
| 12166942 | 10.1021/jm011081s | No relevant target | 2 |
| 12166942 | 10.1021/jm011081s | NON-PROTEIN TARGET | 1 |
| 12166942 | 10.1021/jm011081s | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine