Compound Detail
CHEMBL5094282
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CS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL5094282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVNXJZUYPUTQOA-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1067.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 7.06 | 7.06 | 86.4 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.25 | 6.0167 | 560.0 | 3 |
| MCF7 CHEMBL387 | IC50 | 5.44 | 5.44 | 3620.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.05 | 4.05 | 89230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 10.52 | nM | 7.98 | Inhibition of exogenous EGFR (unknown origin) | 34435487 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 86.42 | nM | 7.06 | Inhibition of ALDH1A1 in human drug-tolerant MDA-MB-231/lapatinib cells assessed... | 34435487 |
| MDA-MB-231 | IC50 | = | 560.0 | nM | 6.25 | Antiproliferative activity against drug-tolerant human MDA-MB-231/lapatinib cell... | 34435487 |
| MDA-MB-231 | IC50 | = | 1030.0 | nM | 5.99 | Antiproliferative activity against human drug tolerant MDA-MB-231/lapatinib cell... | 34435487 |
| MDA-MB-231 | IC50 | = | 1540.0 | nM | 5.81 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 34435487 |
| MCF7 | IC50 | = | 3620.0 | nM | 5.44 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 34435487 |
| HUVEC | IC50 | = | 89230.0 | nM | 4.05 | Antiproliferative activity against human HUVEC cells assessed as inhibition of c... | 34435487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34435487 | 10.1021/acs.jmedchem.1c01013 | MDA-MB-231 | 21 |
| 34435487 | 10.1021/acs.jmedchem.1c01013 | Unchecked | 8 |
| 34435487 | 10.1021/acs.jmedchem.1c01013 | Epidermal growth factor receptor | 7 |
| 34435487 | 10.1021/acs.jmedchem.1c01013 | MCF7 | 1 |
| 34435487 | 10.1021/acs.jmedchem.1c01013 | HUVEC | 1 |
| 34435487 | 10.1021/acs.jmedchem.1c01013 | No relevant target | 1 |
| 34435487 | 10.1021/acs.jmedchem.1c01013 | Aldehyde dehydrogenase 1A1 | 1 |
Data from ChEMBL 36 via Core Engine