Compound Detail
CHEMBL1644120
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Cc1cccc2c(C(=O)NC[C@H](NC(=O)c3c(Cl)cc4c(c3Cl)CCN(C(=O)c3ccc(Cl)cc3)C4)C(=O)O)cn(S(C)(=O)=O)c12
Basic Information
| ChEMBL ID | CHEMBL1644120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQZDFLNJNAPFDP-DEOSSOPVSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
706.0
MW (Da)
4.53
ALogP
7
HBA
3
HBD
154.9
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 CHEMBL2096661 | IC50 | 6.85 | 5.725 | 140.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells | 21109434 |
| Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of LFA1/ICAM1 interaction in human Hut-78 cells in presence of 10% hu... | 21109434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21109434 | 10.1016/j.bmcl.2010.11.014 | Rattus norvegicus | 3 |
| 21109434 | 10.1016/j.bmcl.2010.11.014 | Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 | 2 |
Data from ChEMBL 36 via Core Engine