Compound Detail
CHEMBL5424781
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
CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(Cc3cccc(Br)c3)c(=O)c2cc1F
Basic Information
| ChEMBL ID | CHEMBL5424781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNHQVYACCUJHMV-DTQAZKPQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
7.78
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW480 CHEMBL612544 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| RecQ-like DNA helicase BLM CHEMBL1293237 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
| NCM460 CHEMBL4483264 | IC50 | 4.82 | 4.82 | 15300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW480 | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human SW480 cells assessed as inhibition of cell growth mea... | 36459756 |
| RecQ-like DNA helicase BLM | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21... | 36459756 |
| HCT-116 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... | 36459756 |
| RKO | IC50 | = | 5700.0 | nM | 5.24 | Cytotoxicity against human RKO cells assessed as inhibition of cell growth measu... | 36459756 |
| Unchecked | IC50 | = | 9900.0 | nM | 5.0 | Disruption of BLM/5'-biotin-labeled duplex forked-DNA interaction incubated for ... | 36459756 |
| NCM460 | IC50 | = | 15300.0 | nM | 4.82 | Cytotoxicity against human NCM460 cells assessed as inhibition of cell growth me... | 36459756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36459756 | 10.1016/j.ejmech.2022.114944 | RecQ-like DNA helicase BLM | 3 |
| 36459756 | 10.1016/j.ejmech.2022.114944 | Unchecked | 1 |
| 36459756 | 10.1016/j.ejmech.2022.114944 | HCT-116 | 1 |
| 36459756 | 10.1016/j.ejmech.2022.114944 | SW480 | 1 |
| 36459756 | 10.1016/j.ejmech.2022.114944 | RKO | 1 |
| 36459756 | 10.1016/j.ejmech.2022.114944 | NCM460 | 1 |
Data from ChEMBL 36 via Core Engine