Compound Detail
CHEMBL298589
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O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
Basic Information
| ChEMBL ID | CHEMBL298589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJZXCRQRDSKMDW-QFIPXVFZSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
1.19
ALogP
6
HBA
4
HBD
144.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 9.6
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 | 9.6 | 8.8467 | 0.2 | 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 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | Kd | = | 0.25 | nM | 9.6 | Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integri... | 10987423 |
| Integrin alpha-IIb/beta-3 | Kd | = | 3.1 | nM | 8.51 | Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry u... | 10987423 |
| Integrin alpha-IIb/beta-3 | Kd | = | 3.7 | nM | 8.43 | Binding affinity against alpha IIb beta-3 integrin in the presence of L-736622. | - |
| Homo sapiens | IC50 | = | 8.0 | nM | 8.1 | In vitro inhibition of ADP-induced human platelet aggregation. | - |
| Integrin alpha-IIb/beta-3 | IC50 | = | 8.0 | nM | 8.1 | 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 |
| - | 10.1016/0960-894X(96)00473-8 | Integrin alpha-IIb/beta-3 | 2 |
| - | 10.1016/0960-894X(96)00473-8 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine