Compound Detail
CHEMBL300008
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O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL300008 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJTDBRLHPYYFBZ-PXNSSMCTSA-N |
2
Targets
5
Activities
1
Assay Types
7
PK Parameters
14
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
1.95
ALogP
6
HBA
3
HBD
124.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 9.46 | 9.445 | 0.3 | 4 |
| Mus musculus CHEMBL375 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.kg-1 | - |
| Cl | 42.0 | mg ml-1 kg-1 | Canis lupus familiaris |
| Cl | 42.0 | mg ml-1 kg-1 | Canis lupus familiaris |
| F | 10.0 | % | Eutheria |
| T1/2 | 1.0 | - | - |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.35 | nM | 9.46 | Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin | 11738567 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.35 | nM | 9.46 | Displacement of a non-peptide radioligand from human recombinant alphaV-beta3 in... | 11738566 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.35 | nM | 9.46 | Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3) | 14640540 |
| Integrin alpha-V/beta-3 | IC50 | = | 0.4 | nM | 9.4 | Inhibitory activity against human alpha V beta3 receptor using SPAV3 assay | 12729670 |
| Mus musculus | IC50 | = | 62.0 | nM | 7.21 | The ability of compound to inhibit the transformation of osteoblast-like cells o... | 11738566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12729670 | 10.1016/s0960-894x(03)00254-3 | Canis familiaris | 4 |
| 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 |
| 11738566 | 10.1016/s0960-894x(01)00687-4 | Integrin alpha-V/beta-3 | 1 |
| 11738566 | 10.1016/s0960-894x(01)00687-4 | Mus musculus | 1 |
| 11738566 | 10.1016/s0960-894x(01)00687-4 | Integrin alpha-IIb/beta-3 | 1 |
| 12729670 | 10.1016/s0960-894x(03)00254-3 | Integrin alpha-V/beta-3 | 1 |
| 12729670 | 10.1016/s0960-894x(03)00254-3 | No relevant target | 1 |
| 12729670 | 10.1016/s0960-894x(03)00254-3 | ADMET | 1 |
| 12729670 | 10.1016/s0960-894x(03)00254-3 | Integrin alpha-IIb/beta-3 | 1 |
| 14640540 | 10.1021/jm030146j | Integrin alpha-IIb/beta-3 | 1 |
| 14640540 | 10.1021/jm030146j | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine