Compound Detail
CHEMBL4515441
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C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
Basic Information
| ChEMBL ID | CHEMBL4515441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLRQYOGLZWIOPA-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
597.1
MW (Da)
6.05
ALogP
8
HBA
4
HBD
114.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 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 | 2 |
| Tyrosine-protein kinase HCK CHEMBL3234 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 5.08 | 5.08 | 8340.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 212.44 | ng.hr.mL-1 | Mus musculus |
| T1/2 | 1.9 | hr | Mus musculus |
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 |
| Tyrosine-protein kinase HCK | IC50 | = | 3.0 | nM | 8.52 | Inhibition of HCK (unknown origin) | 31935084 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3.0 | nM | 8.52 | Inhibition of SRC (unknown origin) | 34962782 |
| MDA-MB-231 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 31935084 |
| NCI-H1975 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... | 31935084 |
| HCC827 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human HCC827 cells assessed as reduction in c... | 31935084 |
| Fibroblast growth factor receptor 1 | IC50 | = | 8340.0 | nM | 5.08 | Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed... | 31935084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Tyrosine-protein kinase ABL1 | 15 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Epidermal growth factor receptor | 12 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Receptor-type tyrosine-protein kinase FLT3 | 11 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 10 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Proto-oncogene tyrosine-protein kinase Src | 9 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Mast/stem cell growth factor receptor Kit | 9 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Hepatocyte growth factor receptor | 3 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | ALK tyrosine kinase receptor | 3 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Tyrosine-protein kinase Yes | 3 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Mus musculus | 2 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | HCC827 | 2 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | ADMET | 2 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Leucine-rich repeat serine/threonine-protein kinase 2 | 2 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Mitogen-activated protein kinase; ERK1/ERK2 | 2 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Fibroblast growth factor receptor 3 | 2 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Tyrosine-protein kinase JAK1 | 2 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Dual specificity mitogen-activated protein kinase kinase; MEK1/2 | 2 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | Serine/threonine-protein kinase B-raf | 2 |
| 31935084 | 10.1021/acs.jmedchem.9b01502 | MDA-MB-231 | 2 |
Data from ChEMBL 36 via Core Engine