Compound Detail
CHEMBL5089211
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Basic Information
| ChEMBL ID | CHEMBL5089211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRPPLAOAUDBBAL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
4.57
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-453 CHEMBL614334 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 8.0 | 8.0 | 10.1 | 1 |
| RPMI-7951 CHEMBL612447 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.82 | 7.82 | 15.1 | 1 |
| M14 CHEMBL614317 | IC50 | 7.61 | 7.61 | 24.8 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.43 | 7.43 | 37.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.9 | mL.min-1.kg-1 | Homo sapiens |
| CL | 16.2 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.91 | hr | Homo sapiens |
| T1/2 | 3.53 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-453 | IC50 | = | 8.7 | nM | 8.06 | Antiproliferative activity against human MDA-MB-453 cells assessed as cell growt... | 34378386 |
| SK-BR-3 | IC50 | = | 10.1 | nM | 8.0 | Antiproliferative activity against human SK-BR-3 cells assessed as cell growth i... | 34378386 |
| RPMI-7951 | IC50 | = | 13.9 | nM | 7.86 | Antiproliferative activity against human RPMI-7951 cells assessed as cell growth... | 34378386 |
| A-375 | IC50 | = | 15.1 | nM | 7.82 | Antiproliferative activity against human A-375 cells assessed as cell growth inh... | 34378386 |
| M14 | IC50 | = | 24.8 | nM | 7.61 | Antiproliferative activity against human M14 cells assessed as cell growth inhib... | 34378386 |
| MDA-MB-231 | IC50 | = | 37.4 | nM | 7.43 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... | 34378386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34378386 | 10.1021/acs.jmedchem.1c00715 | ADMET | 4 |
| 34378386 | 10.1021/acs.jmedchem.1c00715 | MDA-MB-231 | 1 |
| 34378386 | 10.1021/acs.jmedchem.1c00715 | MDA-MB-453 | 1 |
| 34378386 | 10.1021/acs.jmedchem.1c00715 | SK-BR-3 | 1 |
| 34378386 | 10.1021/acs.jmedchem.1c00715 | A-375 | 1 |
| 34378386 | 10.1021/acs.jmedchem.1c00715 | M14 | 1 |
| 34378386 | 10.1021/acs.jmedchem.1c00715 | RPMI-7951 | 1 |
Data from ChEMBL 36 via Core Engine