Compound Detail
CHEMBL4089423
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C[C@H]1COCCN1c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCN(C)CC4)cc3)cc2)nn2ccnc12
Basic Information
| ChEMBL ID | CHEMBL4089423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAXLFXKVJQWRCB-NRFANRHFSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
4.02
ALogP
8
HBA
2
HBD
90.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1500.0 | nM | 5.82 | Antiproliferative activity against human A549 cells after 72 hrs by SRB assay | 28235701 |
| A-375 | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human A375 cells after 72 hrs by SRB assay | 28235701 |
| NCI-H460 | IC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human NCI-H460 cells after 72 hrs by SRB assa... | 28235701 |
| Unchecked | IC50 | = | 2600.0 | nM | 5.58 | Antiproliferative activity against human U87 cells after 72 hrs by SRB assay | 28235701 |
| MCF7 | IC50 | = | 3500.0 | nM | 5.46 | Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay | 28235701 |
| HEK293 | IC50 | = | 8400.0 | nM | 5.08 | Antiproliferative activity against HEK293 cells after 72 hrs by SRB assay | 28235701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28235701 | 10.1016/j.ejmech.2017.02.015 | A549 | 1 |
| 28235701 | 10.1016/j.ejmech.2017.02.015 | A-375 | 1 |
| 28235701 | 10.1016/j.ejmech.2017.02.015 | MCF7 | 1 |
| 28235701 | 10.1016/j.ejmech.2017.02.015 | Unchecked | 1 |
| 28235701 | 10.1016/j.ejmech.2017.02.015 | NCI-H460 | 1 |
| 28235701 | 10.1016/j.ejmech.2017.02.015 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine