Compound Detail
CHEMBL298655
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Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2cc3n(n2)CCCN(CCC2CCNCC2)C3=O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL298655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLFFZEQHDMFOEC-NRFANRHFSA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
0.59
ALogP
8
HBA
4
HBD
162.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 10.1
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | Kd | 10.1 | 9.34 | 0.1 | 3 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | Kd | = | 0.08 | nM | 10.1 | Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integri... | 10987423 |
| Integrin alpha-IIb/beta-3 | Kd | = | 1.1 | nM | 8.96 | Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry u... | 10987423 |
| Integrin alpha-IIb/beta-3 | Kd | = | 1.1 | nM | 8.96 | Displacement of L-736,622 from purified resting Fibrinogen Receptor | 9191954 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of aggregation of human gel-filtered platelets measured by light tran... | 10987423 |
| Homo sapiens | IC50 | = | 8.0 | nM | 8.1 | Inhibition of aggregation of human gel-filtered platelets was measured by light ... | 9191954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10987423 | 10.1016/s0960-894x(00)00385-1 | Integrin alpha-IIb/beta-3 | 4 |
| 10999999 | 10.1021/jm000022w | Integrin alpha-IIb/beta-3 | 4 |
| 9191954 | 10.1021/jm9608117 | Homo sapiens | 3 |
| 9191954 | 10.1021/jm9608117 | Integrin alpha-IIb/beta-3 | 3 |
| 9191954 | 10.1021/jm9608117 | Canis familiaris | 2 |
| 9191954 | 10.1021/jm9608117 | Integrin alpha-V/beta-3 | 1 |
| 9191954 | 10.1021/jm9608117 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine