Compound Detail
CHEMBL57040
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O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(OCCC3CCNCC3)ccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL57040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXCIVKBMKMAQIS-QHCPKHFHSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
2.10
ALogP
6
HBA
5
HBD
149.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Kd 2 meas. best 10.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | Kd | 10.25 | 9.57 | 0.1 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | Kd | = | 0.056 | nM | 10.25 | Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integri... | 10987423 |
| Integrin alpha-IIb/beta-3 | Kd | = | 1.3 | nM | 8.89 | Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry u... | 10987423 |
| Homo sapiens | IC50 | = | 8.0 | nM | 8.1 | Inhibition of ADP-induced platelet aggregation in human gel-filtered platelets | - |
| Integrin alpha-IIb/beta-3 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of aggregation of human gel-filtered platelets measured by light tran... | 10987423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10987423 | 10.1016/s0960-894x(00)00385-1 | Integrin alpha-IIb/beta-3 | 4 |
| - | 10.1016/S0960-894X(97)10085-3 | Homo sapiens | 1 |
| - | 10.1016/S0960-894X(97)10085-3 | Integrin alpha-IIb/beta-3 | 1 |
| - | 10.1016/S0960-894X(97)10085-3 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine