Compound Detail
CHEMBL4758090
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Basic Information
| ChEMBL ID | CHEMBL4758090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMEAPJBSAMZMRR-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
291.3
MW (Da)
1.89
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.85 | 4.85 | 14200.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.8 | 4.8 | 15700.0 | 1 |
| SBcl2 CHEMBL4630702 | IC50 | 4.76 | 4.76 | 17500.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 14200.0 | nM | 4.85 | Antiproliferative activity against human MDA-MB-231 cells | 32686940 |
| MDA-MB-231 | IC50 | = | 14200.0 | nM | 4.85 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 37000154 |
| Unchecked | IC50 | = | 15700.0 | nM | 4.8 | Antiproliferative activity against human SK-MEL-85 cells assessed as inhibition ... | 37000154 |
| SBcl2 | IC50 | = | 17500.0 | nM | 4.76 | Antiproliferative activity against human SBcl2 cells assessed as inhibition of c... | 37000154 |
| SK-MEL-28 | IC50 | = | 19100.0 | nM | 4.72 | Antiproliferative activity against human SK-MEL-28 cells assessed as inhibition ... | 37000154 |
| MCF7 | IC50 | = | 32000.0 | nM | 4.5 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 37000154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32686940 | 10.1021/acs.jmedchem.0c00530 | MDA-MB-231 | 1 |
| 37000154 | 10.1021/acs.jmedchem.2c01594 | MDA-MB-231 | 1 |
| 37000154 | 10.1021/acs.jmedchem.2c01594 | MCF7 | 1 |
| 37000154 | 10.1021/acs.jmedchem.2c01594 | SK-MEL-28 | 1 |
| 37000154 | 10.1021/acs.jmedchem.2c01594 | SBcl2 | 1 |
| 37000154 | 10.1021/acs.jmedchem.2c01594 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine