Compound Detail
CHEMBL123756
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
C#CCN(Cc1cc2c(=O)n(C)c(CN3CCN(C)CC3)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
Basic Information
| ChEMBL ID | CHEMBL123756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWTCFUSGPRGUBX-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
584.1
MW (Da)
3.30
ALogP
8
HBA
1
HBD
86.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.51
EC50 1 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| WIL2 CHEMBL612809 | IC50 | 9.49 | 9.4 | 0.3 | 2 |
| WIL2 CHEMBL612809 | EC50 | 9.31 | 9.31 | 0.5 | 1 |
| Proteasome CHEMBL612443 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 0.31 | nM | 9.51 | Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nic... | 21080724 |
| WIL2 | IC50 | = | 0.32 | nM | 9.49 | Growth inhibitory activity against human lymphoblastoid W1L2 cell line in presen... | 12166942 |
| WIL2 | EC50 | = | 0.49 | nM | 9.31 | Cytotoxicity against human W1L2 cells | 21080724 |
| WIL2 | IC50 | = | 0.49 | nM | 9.31 | Growth inhibitory activity against human lymphoblastoid W1L2 cell line | 12166942 |
| Proteasome | IC50 | = | 3000.0 | nM | 5.52 | Chymotryptic inhibitory activity against 26S proteasome | 12166942 |
| NON-PROTEIN TARGET | IC50 | = | 13000.0 | nM | 4.89 | Growth inhibitory activity against human lymphoblastoid W1L2:R865 cell line | 12166942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12166942 | 10.1021/jm011081s | WIL2 | 2 |
| 12166942 | 10.1021/jm011081s | No relevant target | 2 |
| 21080724 | 10.1021/jm101145b | Nicotinamide phosphoribosyltransferase | 2 |
| 12166942 | 10.1021/jm011081s | NON-PROTEIN TARGET | 1 |
| 12166942 | 10.1021/jm011081s | Thymidylate synthase | 1 |
| 12166942 | 10.1021/jm011081s | Proteasome | 1 |
| 21080724 | 10.1021/jm101145b | WIL2 | 1 |
| 21080724 | 10.1021/jm101145b | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine