Compound Detail
CHEMBL5433468
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CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCN(C)C)c(=O)c2cc1F
Basic Information
| ChEMBL ID | CHEMBL5433468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVNHKJITQGSCMK-NTCAYCPXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
5.53
ALogP
6
HBA
1
HBD
53.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RecQ-like DNA helicase BLM CHEMBL1293237 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.0 | 5.0 | 10100.0 | 1 |
| RKO CHEMBL614879 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RecQ-like DNA helicase BLM | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21... | 36459756 |
| HCT-116 | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... | 36459756 |
| Unchecked | IC50 | = | 4500.0 | nM | 5.35 | Disruption of BLM/5'-biotin-labeled duplex forked-DNA interaction incubated for ... | 36459756 |
| SW480 | IC50 | = | 10100.0 | nM | 5.0 | Cytotoxicity against human SW480 cells assessed as inhibition of cell growth mea... | 36459756 |
| RKO | IC50 | = | 10600.0 | nM | 4.97 | Cytotoxicity against human RKO cells assessed as inhibition of cell growth measu... | 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