Compound Detail
CHEMBL1190487
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Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCCN(C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL1190487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZVCTKADYSYBFS-JUWMQZRYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
5.44
ALogP
4
HBA
0
HBD
49.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.28 | 6.21 | 530.0 | 2 |
| HCC1419 CHEMBL1075455 | IC50 | 5.84 | 5.84 | 1460.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.39 | 4.39 | 41030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 530.0 | nM | 6.28 | Antiproliferative activity against lung metastasis variant of human MDA-MB-231 c... | 32172081 |
| MDA-MB-231 | IC50 | = | 720.0 | nM | 6.14 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... | 32172081 |
| HCC1419 | IC50 | = | 1460.0 | nM | 5.84 | Antiproliferative activity against human HCC1419 cells assessed as cell growth i... | 32172081 |
| MCF7 | IC50 | = | 1640.0 | nM | 5.79 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 32172081 |
| MCF-10A | IC50 | = | 41030.0 | nM | 4.39 | Antiproliferative activity against human MCF-10A cells assessed as cell growth i... | 32172081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32172081 | 10.1016/j.ejmech.2020.112177 | MDA-MB-231 | 2 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | HCC1419 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | MCF7 | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine