Compound Detail
CHEMBL4566617
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COc1cc(NC(=O)N2CCC(C(=O)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
Basic Information
| ChEMBL ID | CHEMBL4566617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBSAYYBUNJEOKL-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
554.0
MW (Da)
4.91
ALogP
8
HBA
5
HBD
157.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC78 CHEMBL4296421 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
| KARPAS-299 CHEMBL2366156 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| NCI-H2228 CHEMBL1075536 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.44 | 5.44 | 3610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC78 | IC50 | = | 390.0 | nM | 6.41 | Antiproliferative activity against human HCC78 cells assessed as reduction in ce... | 31492532 |
| A549 | IC50 | = | 970.0 | nM | 6.01 | Antiproliferative activity against human A549 cells harbouring EGFR G1202R mutan... | 31492532 |
| KARPAS-299 | IC50 | = | 1080.0 | nM | 5.97 | Antiproliferative activity against human KARPAS299 cells assessed as reduction i... | 31492532 |
| NCI-H2228 | IC50 | = | 1850.0 | nM | 5.73 | Antiproliferative activity against human NCI-H2228 cells assessed as reduction i... | 31492532 |
| HT-29 | IC50 | = | 3610.0 | nM | 5.44 | Antiproliferative activity against human HT-29 cells assessed as reduction in ce... | 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