Compound Detail
CHEMBL244013
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O=C(O)C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1)c1cc(Cl)cc(Br)c1O
Basic Information
| ChEMBL ID | CHEMBL244013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XROUNTCRSNMMAO-KRWDZBQOSA-N |
10
Targets
15
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
1.31
ALogP
9
HBA
8
HBD
192.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 15 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 8.8 | 8.5633 | 1.6 | 3 |
| Integrin alpha-V/beta-8 CHEMBL3430892 | IC50 | 8.77 | 8.645 | 1.7 | 2 |
| Integrin alpha-5/beta-6 CHEMBL6066570 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Integrin alpha-5/alpha-8 CHEMBL6066569 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Integrin alpha-V/beta-1 CHEMBL2111407 | IC50 | 7.98 | 7.98 | 10.4 | 1 |
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 7.93 | 7.93 | 11.7 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 7.8 | 7.15 | 16.0 | 2 |
| Integrin alpha-V/alpha-5 CHEMBL3430893 | IC50 | 7.77 | 7.755 | 17.0 | 2 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.59 | 6.59 | 257.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 18.0 | % | Mus musculus |
| T1/2 | 4.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17399986 | 10.1016/j.bmc.2007.03.034 | Mus musculus | 2 |
| 17399986 | 10.1016/j.bmc.2007.03.034 | Integrin alpha-V/beta-3 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-IIb/beta-3 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-1 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-3 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/alpha-5 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-6 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-V/beta-8 | 1 |
| 24568695 | 10.1021/jm5000547 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine