Compound Detail
CHEMBL434191
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O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL434191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTSHXMCHGDUGRQ-IBGZPJMESA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
3.98
ALogP
10
HBA
2
HBD
122.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.59 | 9.4 | 0.3 | 2 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 5.57 | 5.57 | 2670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 78.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 29.0 | % | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.26 | nM | 9.59 | Inhibition of Integrin alphav-beta3 receptor by SPRA assay | 16298127 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.62 | nM | 9.21 | Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells | 16298127 |
| Integrin alpha-V/beta-5 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line | 16298127 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay | 16298127 |
| Integrin alpha-V/beta-6 | IC50 | = | 2670.0 | nM | 5.57 | Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line | 16298127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Rattus norvegicus | 5 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-3 | 2 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-IIb/beta-3 | 1 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-5 | 1 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-6 | 1 |
| 16298127 | 10.1016/j.bmcl.2005.11.008 | Integrin alpha-V/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine