Compound Detail
CHEMBL4862392
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CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(N(C)S(C)(=O)=O)c5)c4n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4862392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEXHGQMRKQDDEO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
4.64
ALogP
8
HBA
1
HBD
81.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay | 34324343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34324343 | 10.1021/acs.jmedchem.1c00459 | BaF3 | 6 |
| 34324343 | 10.1021/acs.jmedchem.1c00459 | Unchecked | 3 |
| 34324343 | 10.1021/acs.jmedchem.1c00459 | Focal adhesion kinase 1 | 1 |
| 34324343 | 10.1021/acs.jmedchem.1c00459 | HCT-116 | 1 |
| 34324343 | 10.1021/acs.jmedchem.1c00459 | MDA-MB-231 | 1 |
| 34324343 | 10.1021/acs.jmedchem.1c00459 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine