Compound Detail
CHEMBL293601
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O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
Basic Information
| ChEMBL ID | CHEMBL293601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSANDTNNMCAWJM-IBGZPJMESA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
521.7
MW (Da)
3.06
ALogP
7
HBA
4
HBD
124.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 10.64
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | Kd | 10.64 | 9.79 | 0.0 | 3 |
| Homo sapiens CHEMBL372 | Kd | 10.64 | 10.64 | 0.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.1 | 8.1 | 8.0 | 2 |
| 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 |
|---|---|---|---|---|---|---|---|
| Homo sapiens | Kd | = | 0.023 | nM | 10.64 | Measured by competition with fluorescent ligand L-762,745 for binding to resting... | - |
| Integrin alpha-IIb/beta-3 | Kd | = | 0.023 | nM | 10.64 | Equilibrium dissociation constant was measured from displacement of L-762,745 fr... | 10395482 |
| Integrin alpha-IIb/beta-3 | Kd | = | 0.09 | nM | 10.05 | Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integri... | 10987423 |
| Integrin alpha-IIb/beta-3 | Kd | = | 2.1 | nM | 8.68 | Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry u... | 10987423 |
| Homo sapiens | IC50 | = | 8.0 | nM | 8.1 | The compound was tested for the inhibition of 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 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 8.0 | nM | 8.1 | The compound was tested in vivo for the inhibition of aggregation of human gel-f... | 10395482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10987423 | 10.1016/s0960-894x(00)00385-1 | Integrin alpha-IIb/beta-3 | 4 |
| 10395482 | 10.1021/jm980722p | Integrin alpha-IIb/beta-3 | 3 |
| - | 10.1016/S0960-894X(97)00120-0 | Homo sapiens | 2 |
| - | 10.1016/S0960-894X(97)00120-0 | Canis familiaris | 2 |
| - | 10.1016/S0960-894X(97)00120-0 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine