Compound Detail
CHEMBL40502
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CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCN(CCC1CCNCC1)C2=O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL40502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXBDPMBWPSLDQZ-KRWDZBQOSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
-0.37
ALogP
8
HBA
4
HBD
162.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.05
Kd 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | Kd | 8.85 | 8.795 | 1.4 | 2 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 8.05 | 8.05 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | Kd | = | 1.4 | nM | 8.85 | Dissociation constant for alpha IIb beta-3 integrin rested platelets | 10999999 |
| Integrin alpha-IIb/beta-3 | Kd | = | 1.8 | nM | 8.74 | Displacement of L-736,622 from purified resting Fibrinogen Receptor | 9191954 |
| Homo sapiens | IC50 | = | 9.0 | nM | 8.05 | Concentration required for 50% inhibition of platelet aggregation of human gel-f... | - |
| Integrin alpha-IIb/beta-3 | IC50 | = | 9.0 | nM | 8.05 | In vitro inhibition of gel filtered platelet aggregation induced by ADP. | 10999999 |
| Homo sapiens | IC50 | = | 9.0 | nM | 8.05 | Inhibition of aggregation of human gel-filtered platelets was measured by light ... | 9191954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00256-4 | Rhesus monkey | 3 |
| 10999999 | 10.1021/jm000022w | Integrin alpha-IIb/beta-3 | 3 |
| 9191954 | 10.1021/jm9608117 | Homo sapiens | 3 |
| 9191954 | 10.1021/jm9608117 | Integrin alpha-IIb/beta-3 | 2 |
| - | 10.1016/S0960-894X(97)00256-4 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine