Compound Detail
CHEMBL4548584
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CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
Basic Information
| ChEMBL ID | CHEMBL4548584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHJOOAYUNMSUFJ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
599.1
MW (Da)
6.28
ALogP
8
HBA
4
HBD
114.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant human His-tagged full length SRC expressed in baculovi... | 31935084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Proto-oncogene tyrosine-protein kinase Src | 7 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | MDA-MB-231 | 1 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | HCC827 | 1 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine