Compound Detail
CHEMBL2372398
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CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)NNC(=O)[C@H](CCCN=C(N)N)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2372398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPVUQQDISRAKFA-LSTDLKDCSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
575.6
MW (Da)
-2.42
ALogP
7
HBA
9
HBD
259.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.52 | 6.67 | 3.0 | 2 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 6.28 | 5.99 | 530.0 | 2 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of vitronectin binding to recombinant human alphaV-beta3 integrin | 11855984 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of fibrinogen binding to recombinant human platelet glycoprotein alph... | 11855984 |
| Integrin alpha-V/beta-6 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of fibronectin binding to recombinant human alphaV-beta6 integrin | 11855984 |
| Integrin alpha-V/beta-6 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of integrin alpha-v/beta-6 mediated UCLAP-3 cell adhesion to fibronec... | 11855984 |
| Integrin alpha-V/beta-3 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of integrin alpha-v/beta-3 mediated M21 cell adhesion to vitronectin ... | 11855984 |
| Integrin alpha-V/beta-5 | IC50 | = | 31000.0 | nM | 4.51 | Inhibition of integrin alpha-v/beta-5 mediated UCLAP-3 cell adhesion on vitronec... | 11855984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11855984 | 10.1021/jm0102598 | Integrin alpha-V/beta-6 | 2 |
| 11855984 | 10.1021/jm0102598 | Integrin alpha-V/beta-5 | 2 |
| 11855984 | 10.1021/jm0102598 | Integrin alpha-V/beta-3 | 2 |
| 11855984 | 10.1021/jm0102598 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine