Compound Detail
CHEMBL4520878
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Basic Information
| ChEMBL ID | CHEMBL4520878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHARPASIDWIFEJ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
6
PK Parameters
15
Publications
0
Known Names
Molecular Properties
341.8
MW (Da)
2.78
ALogP
6
HBA
1
HBD
80.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-453 CHEMBL614334 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| M14 CHEMBL614317 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| A-375 CHEMBL613859 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| A549 CHEMBL392 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| RPMI-7951 CHEMBL612447 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.2 | mL.min-1.g-1 | Homo sapiens |
| CL | 76.4 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 270.5 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 1.03 | hr | Homo sapiens |
| T1/2 | 0.61 | hr | Rattus norvegicus |
| T1/2 | 0.21 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-453 | IC50 | = | 1.2 | nM | 8.92 | Antiproliferative activity against human MDA-MB-453 cells assessed as inhibition... | 34406768 |
| M14 | IC50 | = | 3.3 | nM | 8.48 | Antiproliferative activity against human M14 cells assessed as inhibition of cel... | 34406768 |
| MDA-MB-231 | IC50 | = | 3.5 | nM | 8.46 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 34406768 |
| A-375 | IC50 | = | 4.1 | nM | 8.39 | Antiproliferative activity against human A-375 cells assessed as inhibition of c... | 34406768 |
| A549 | IC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 34406768 |
| MDA-MB-468 | IC50 | = | 6.1 | nM | 8.21 | Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... | 34406768 |
| RPMI-7951 | IC50 | = | 8.2 | nM | 8.09 | Antiproliferative activity against human RPMI-7951 cells assessed as inhibition ... | 34406768 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34406768 | 10.1021/acs.jmedchem.1c01202 | ADMET | 6 |
| 31938468 | 10.1021/acsmedchemlett.9b00352 | MDA-MB-231 | 2 |
| 31938468 | 10.1021/acsmedchemlett.9b00352 | Unchecked | 2 |
| 31938468 | 10.1021/acsmedchemlett.9b00352 | A549 | 1 |
| 31938468 | 10.1021/acsmedchemlett.9b00352 | KB | 1 |
| 31938468 | 10.1021/acsmedchemlett.9b00352 | MCF7 | 1 |
| 34406768 | 10.1021/acs.jmedchem.1c01202 | A-375 | 1 |
| 34406768 | 10.1021/acs.jmedchem.1c01202 | M14 | 1 |
| 34406768 | 10.1021/acs.jmedchem.1c01202 | RPMI-7951 | 1 |
| 34406768 | 10.1021/acs.jmedchem.1c01202 | MDA-MB-231 | 1 |
| 34406768 | 10.1021/acs.jmedchem.1c01202 | MDA-MB-453 | 1 |
| 34406768 | 10.1021/acs.jmedchem.1c01202 | MDA-MB-468 | 1 |
| 34406768 | 10.1021/acs.jmedchem.1c01202 | A549 | 1 |
| 34406768 | 10.1021/acs.jmedchem.1c01202 | A549/TR | 1 |
| 34406768 | 10.1021/acs.jmedchem.1c01202 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine