Compound Detail
CHEMBL4453262
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CNC(=O)c1ccccc1Nc1ccnc(Nc2ccc(C(=O)N3CCN(C(=S)SCCN(C)C)CC3)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4453262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQBOVKMESRRNOP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
578.8
MW (Da)
3.66
ALogP
9
HBA
3
HBD
105.7
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 6.5 | 6.5 | 316.3 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.52 | 5.52 | 3010.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 5.21 | 5.21 | 6190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | IC50 | = | 316.3 | nM | 6.5 | Inhibition of human recombinant N-terminal His-tagged FAK (393 to 698 residues) ... | 31129452 |
| HCT-116 | IC50 | = | 440.0 | nM | 6.36 | Antiproliferative activity against human HCT116 cells overexpressing FAK assesse... | 31129452 |
| MCF7 | IC50 | = | 2010.0 | nM | 5.7 | Antiproliferative activity against human MCF7 cells overexpressing FAK assessed ... | 31129452 |
| U-87 MG | IC50 | = | 2800.0 | nM | 5.55 | Antiproliferative activity against human U87MG cells overexpressing FAK assessed... | 31129452 |
| PC-3 | IC50 | = | 3010.0 | nM | 5.52 | Antiproliferative activity against human PC3 cells overexpressing FAK assessed a... | 31129452 |
| MCF-10A | IC50 | = | 6190.0 | nM | 5.21 | Cytotoxicity against human MCF10A cells assessed as reduction in cell viability ... | 31129452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31129452 | 10.1016/j.ejmech.2019.05.048 | HCT-116 | 1 |
| 31129452 | 10.1016/j.ejmech.2019.05.048 | PC-3 | 1 |
| 31129452 | 10.1016/j.ejmech.2019.05.048 | U-87 MG | 1 |
| 31129452 | 10.1016/j.ejmech.2019.05.048 | MCF7 | 1 |
| 31129452 | 10.1016/j.ejmech.2019.05.048 | MCF-10A | 1 |
| 31129452 | 10.1016/j.ejmech.2019.05.048 | Focal adhesion kinase 1 | 1 |
| 31129452 | 10.1016/j.ejmech.2019.05.048 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine