Compound Detail
CHEMBL116123
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O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL116123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEEJTINVSSJMDG-CYFREDJKSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
3.10
ALogP
6
HBA
3
HBD
124.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.kg-1 | - |
| F | 1.0 | % | Eutheria |
| T1/2 | 0.5 | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.04 | nM | 10.4 | Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin | 11738567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11738567 | 10.1016/s0960-894x(01)00666-7 | ADMET | 3 |
| 11738567 | 10.1016/s0960-894x(01)00666-7 | Integrin alpha-V/beta-3 | 1 |
| 11738567 | 10.1016/s0960-894x(01)00666-7 | Integrin alpha-IIb/beta-3 | 1 |
| 11738567 | 10.1016/s0960-894x(01)00666-7 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine