Compound Detail
CHEMBL4531143
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CCOC(=O)C1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(C)=O)n3)c(OC)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4531143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNIQNVSYAYBNGU-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
582.1
MW (Da)
5.39
ALogP
9
HBA
4
HBD
146.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KARPAS-299 CHEMBL2366156 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| HCC78 CHEMBL4296421 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.03 | 5.895 | 940.0 | 2 |
| NCI-H2228 CHEMBL1075536 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KARPAS-299 | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against human KARPAS299 cells assessed as reduction i... | 31492532 |
| HCC78 | IC50 | = | 870.0 | nM | 6.06 | Antiproliferative activity against human HCC78 cells assessed as reduction in ce... | 31492532 |
| A549 | IC50 | = | 940.0 | nM | 6.03 | Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan... | 31492532 |
| NCI-H2228 | IC50 | = | 1210.0 | nM | 5.92 | Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... | 31492532 |
| A549 | IC50 | = | 1720.0 | nM | 5.76 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31492532 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31492532 | 10.1016/j.bmc.2019.115051 | A549 | 2 |
| 31492532 | 10.1016/j.bmc.2019.115051 | NCI-H2228 | 1 |
| 31492532 | 10.1016/j.bmc.2019.115051 | KARPAS-299 | 1 |
| 31492532 | 10.1016/j.bmc.2019.115051 | HCC78 | 1 |
| 31492532 | 10.1016/j.bmc.2019.115051 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine