Compound Detail
CHEMBL1233907
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CCOc1ccccc1Sc1ccc(-c2ccnc(N3CCN(C(C)=O)CC3)c2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL1233907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKGJFUXSTSUKPB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
4.88
ALogP
7
HBA
0
HBD
88.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-L/beta-2 (LFA-1) CHEMBL2364172 | Kd | 7.74 | 7.74 | 18.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-L/beta-2 (LFA-1) | Kd | = | 18.3 | nM | 7.74 | Binding affinity to human lymphocyte integrin alphaL beta2 (Cys125 to Gly311resi... | 31999923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31999923 | 10.1021/acs.jmedchem.9b01869 | Integrin alpha-L/beta-2 (LFA-1) | 1 |
Data from ChEMBL 36 via Core Engine